data_UUW # _chem_comp.id UUW _chem_comp.name "N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H46 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide; activity-based probe Gu3416; (2S)-N-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2021-03-21 _chem_comp.pdbx_modified_date 2024-09-27 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 522.722 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UUW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 7NXM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE _chem_comp.pdbx_pcm Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal UUW C4 C1 C 0 1 N N N N N N -1.898 14.949 -22.865 -2.877 2.188 0.052 C4 UUW 1 UUW C14 C2 C 0 1 N N N N N N -4.406 18.773 -22.854 0.699 -0.284 0.417 C14 UUW 2 UUW C5 C3 C 0 1 N N S N N N -1.439 16.356 -23.226 -2.969 0.670 -0.121 C5 UUW 3 UUW C6 C4 C 0 1 N N N N N N 0.790 17.367 -23.261 -5.350 0.175 0.032 C6 UUW 4 UUW C7 C5 C 0 1 N N N N N N 0.384 18.088 -24.525 -6.547 -0.345 0.786 C7 UUW 5 UUW C8 C6 C 0 1 N N N N N N 0.521 17.253 -25.766 -7.794 -0.221 -0.091 C8 UUW 6 UUW C13 C7 C 0 1 N N N N N N -2.391 17.384 -22.615 -1.718 0.026 0.418 C13 UUW 7 UUW N1 N1 N 0 1 N N N N N N -0.073 16.489 -22.749 -4.133 0.165 0.611 N1 UUW 8 UUW C3 C8 C 0 1 N N N N N N -1.368 12.513 -22.656 -4.062 4.354 -0.326 C3 UUW 9 UUW N3 N2 N 0 1 N N N N N N -3.395 17.856 -23.367 -0.517 0.342 -0.107 N3 UUW 10 UUW C1 C9 C 0 1 N N N N N N -0.966 13.749 -24.821 -4.042 2.612 -2.116 C1 UUW 11 UUW C2 C10 C 0 1 N N N N N N -0.955 13.836 -23.301 -4.089 2.851 -0.606 C2 UUW 12 UUW O1 O1 O 0 1 N N N N N N 1.854 17.610 -22.683 -5.481 0.602 -1.095 O1 UUW 13 UUW O2 O2 O 0 1 N N N N N N -2.269 17.685 -21.435 -1.791 -0.776 1.325 O2 UUW 14 UUW C15 C11 C 0 1 N N N N N N -5.801 18.162 -22.858 1.915 0.244 -0.348 C15 UUW 15 UUW C16 C12 C 0 1 N N N N N N -6.371 18.130 -24.267 3.185 -0.410 0.199 C16 UUW 16 UUW C17 C13 C 0 1 N N N N N N -6.787 19.540 -24.603 4.382 0.110 -0.554 C17 UUW 17 UUW O3 O3 O 0 1 N N N N N N -7.256 20.245 -23.710 4.227 0.852 -1.501 O3 UUW 18 UUW N4 N3 N 0 1 N N N N N N -6.553 20.048 -25.847 5.625 -0.249 -0.175 N4 UUW 19 UUW C18 C14 C 0 1 N N N N N N -7.421 21.163 -26.287 6.791 0.346 -0.832 C18 UUW 20 UUW C19 C15 C 0 1 Y N N N N N -7.643 22.205 -25.209 7.200 1.595 -0.094 C19 UUW 21 UUW C20 C16 C 0 1 Y N N N N N -8.912 22.402 -24.663 6.659 2.816 -0.450 C20 UUW 22 UUW C21 C17 C 0 1 Y N N N N N -9.110 23.353 -23.669 7.034 3.962 0.227 C21 UUW 23 UUW C22 C18 C 0 1 Y N N N N N -8.044 24.111 -23.219 7.950 3.886 1.260 C22 UUW 24 UUW C23 C19 C 0 1 Y N N N N N -6.780 23.907 -23.733 8.490 2.664 1.616 C23 UUW 25 UUW C24 C20 C 0 1 Y N N N N N -6.574 22.953 -24.723 8.112 1.518 0.942 C24 UUW 26 UUW C25 C21 C 0 1 N N N N N N -5.520 19.630 -26.816 5.809 -1.235 0.892 C25 UUW 27 UUW C26 C22 C 0 1 Y N N N N N -6.185 19.339 -28.137 5.993 -2.603 0.287 C26 UUW 28 UUW C27 C23 C 0 1 Y N N N N N -5.769 19.965 -29.300 7.246 -3.011 -0.130 C27 UUW 29 UUW C28 C24 C 0 1 Y N N N N N -6.444 19.738 -30.489 7.415 -4.265 -0.686 C28 UUW 30 UUW C29 C25 C 0 1 Y N N N N N -7.558 18.922 -30.509 6.331 -5.111 -0.825 C29 UUW 31 UUW C30 C26 C 0 1 Y N N N N N -7.987 18.313 -29.359 5.078 -4.704 -0.407 C30 UUW 32 UUW C31 C27 C 0 1 Y N N N N N -7.317 18.539 -28.168 4.910 -3.451 0.154 C31 UUW 33 UUW H1 H1 H 0 1 N N N N N N -2.875 14.775 -23.341 -2.862 2.432 1.115 H1 UUW 34 UUW H2 H2 H 0 1 N N N N N N -2.008 14.895 -21.772 -1.964 2.552 -0.417 H2 UUW 35 UUW H3 H3 H 0 1 N N N N N N -4.143 19.046 -21.821 0.804 -0.045 1.475 H3 UUW 36 UUW H4 H4 H 0 1 N N N N N N -4.414 19.676 -23.482 0.634 -1.365 0.293 H4 UUW 37 UUW H5 H5 H 0 1 N N N N N N -1.461 16.464 -24.320 -3.074 0.431 -1.179 H5 UUW 38 UUW H11 H11 H 0 1 N N N N N N 0.233 15.896 -22.004 -4.027 -0.177 1.513 H11 UUW 39 UUW H12 H12 H 0 1 N N N N N N -1.348 12.616 -21.561 -4.925 4.827 -0.795 H12 UUW 40 UUW H13 H13 H 0 1 N N N N N N -2.385 12.249 -22.980 -4.095 4.524 0.750 H13 UUW 41 UUW H14 H14 H 0 1 N N N N N N -0.668 11.722 -22.963 -3.147 4.784 -0.734 H14 UUW 42 UUW H15 H15 H 0 1 N N N N N N -3.453 17.566 -24.322 -0.459 0.984 -0.832 H15 UUW 43 UUW H16 H16 H 0 1 N N N N N N -0.287 12.947 -25.148 -4.061 1.541 -2.316 H16 UUW 44 UUW H17 H17 H 0 1 N N N N N N -1.986 13.530 -25.168 -4.906 3.084 -2.586 H17 UUW 45 UUW H18 H18 H 0 1 N N N N N N -0.632 14.707 -25.245 -3.127 3.042 -2.524 H18 UUW 46 UUW H19 H19 H 0 1 N N N N N N 0.063 14.086 -22.969 -5.004 2.421 -0.198 H19 UUW 47 UUW H20 H20 H 0 1 N N N N N N -6.460 18.764 -22.216 1.810 0.005 -1.406 H20 UUW 48 UUW H21 H21 H 0 1 N N N N N N -5.746 17.135 -22.467 1.980 1.325 -0.225 H21 UUW 49 UUW H22 H22 H 0 1 N N N N N N -7.242 17.459 -24.308 3.290 -0.171 1.258 H22 UUW 50 UUW H23 H23 H 0 1 N N N N N N -5.606 17.782 -24.977 3.119 -1.491 0.076 H23 UUW 51 UUW H24 H24 H 0 1 N N N N N N -6.952 21.651 -27.154 7.616 -0.367 -0.824 H24 UUW 52 UUW H25 H25 H 0 1 N N N N N N -8.397 20.751 -26.582 6.539 0.599 -1.862 H25 UUW 53 UUW H26 H26 H 0 1 N N N N N N -9.745 21.812 -25.015 5.944 2.876 -1.257 H26 UUW 54 UUW H27 H27 H 0 1 N N N N N N -10.094 23.500 -23.249 6.612 4.916 -0.051 H27 UUW 55 UUW H28 H28 H 0 1 N N N N N N -8.202 24.865 -22.462 8.243 4.781 1.789 H28 UUW 56 UUW H29 H29 H 0 1 N N N N N N -5.948 24.490 -23.365 9.206 2.605 2.423 H29 UUW 57 UUW H30 H30 H 0 1 N N N N N N -5.581 22.792 -25.116 8.531 0.563 1.223 H30 UUW 58 UUW H31 H31 H 0 1 N N N N N N -5.013 18.725 -26.449 6.690 -0.975 1.479 H31 UUW 59 UUW H32 H32 H 0 1 N N N N N N -4.783 20.437 -26.942 4.931 -1.239 1.538 H32 UUW 60 UUW H33 H33 H 0 1 N N N N N N -4.918 20.630 -29.281 8.093 -2.349 -0.023 H33 UUW 61 UUW H34 H34 H 0 1 N N N N N N -6.098 20.200 -31.402 8.394 -4.584 -1.013 H34 UUW 62 UUW H35 H35 H 0 1 N N N N N N -8.093 18.763 -31.434 6.463 -6.091 -1.259 H35 UUW 63 UUW H36 H36 H 0 1 N N N N N N -8.846 17.658 -29.381 4.231 -5.365 -0.515 H36 UUW 64 UUW H37 H37 H 0 1 N N N N N N -7.679 18.088 -27.256 3.931 -3.133 0.481 H37 UUW 65 UUW C9 C28 C 0 1 N N N N N N ? ? ? -9.010 -0.749 0.674 C9 UUW 66 UUW C10 C29 C 0 1 N N N N N N ? ? ? -10.257 -0.626 -0.203 C10 UUW 67 UUW N2 N4 N 0 1 N N N N N N ? ? ? -11.425 -1.132 0.531 N2 UUW 68 UUW C11 C30 C 0 1 N N N N N N ? ? ? -12.671 -0.815 -0.178 C11 UUW 69 UUW C12 C31 C 0 1 N N N N N N ? ? ? -11.308 -2.577 0.771 C12 UUW 70 UUW H6 H6 H 0 1 N N N N N N 1.018 18.980 -24.635 -6.387 -1.392 1.044 H6 UUW 71 UUW H7 H7 H 0 1 N N N N N N -0.668 18.395 -24.427 -6.684 0.237 1.697 H7 UUW 72 UUW H8 H8 H 0 1 N N N N N N -0.332 17.193 -26.458 -7.954 0.825 -0.350 H8 UUW 73 UUW H9 H9 H 0 1 N N N N N N 1.457 17.313 -26.341 -7.657 -0.804 -1.002 H9 UUW 74 UUW H10 H10 H 0 1 N N N N N N ? ? ? -8.850 -1.796 0.932 H10 UUW 75 UUW H38 H38 H 0 1 N N N N N N ? ? ? -9.147 -0.167 1.585 H38 UUW 76 UUW H39 H39 H 0 1 N N N N N N ? ? ? -10.417 0.421 -0.462 H39 UUW 77 UUW H40 H40 H 0 1 N N N N N N ? ? ? -10.120 -1.208 -1.115 H40 UUW 78 UUW H41 H41 H 0 1 N N N N N N ? ? ? -12.654 -1.275 -1.167 H41 UUW 79 UUW H42 H42 H 0 1 N N N N N N ? ? ? -13.519 -1.202 0.387 H42 UUW 80 UUW H43 H43 H 0 1 N N N N N N ? ? ? -12.766 0.266 -0.282 H43 UUW 81 UUW H44 H44 H 0 1 N N N N N N ? ? ? -10.412 -2.777 1.359 H44 UUW 82 UUW H45 H45 H 0 1 N N N N N N ? ? ? -12.185 -2.926 1.316 H45 UUW 83 UUW H46 H46 H 0 1 N N N N N N ? ? ? -11.241 -3.100 -0.183 H46 UUW 84 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal UUW C29 C28 DOUB Y N 1 UUW C29 C30 SING Y N 2 UUW C28 C27 SING Y N 3 UUW C30 C31 DOUB Y N 4 UUW C27 C26 DOUB Y N 5 UUW C31 C26 SING Y N 6 UUW C26 C25 SING N N 7 UUW C25 N4 SING N N 8 UUW C18 N4 SING N N 9 UUW C18 C19 SING N N 10 UUW N4 C17 SING N N 11 UUW C8 C7 SING N N 12 UUW C19 C24 DOUB Y N 13 UUW C19 C20 SING Y N 14 UUW C1 C2 SING N N 15 UUW C24 C23 SING Y N 16 UUW C20 C21 DOUB Y N 17 UUW C17 C16 SING N N 18 UUW C17 O3 DOUB N N 19 UUW C7 C6 SING N N 20 UUW C16 C15 SING N N 21 UUW C23 C22 DOUB Y N 22 UUW C21 C22 SING Y N 23 UUW N3 C14 SING N N 24 UUW N3 C13 SING N N 25 UUW C2 C4 SING N N 26 UUW C2 C3 SING N N 27 UUW C6 N1 SING N N 28 UUW C6 O1 DOUB N N 29 UUW C5 C4 SING N N 30 UUW C5 N1 SING N N 31 UUW C5 C13 SING N N 32 UUW C15 C14 SING N N 33 UUW C13 O2 DOUB N N 34 UUW C4 H1 SING N N 35 UUW C4 H2 SING N N 36 UUW C14 H3 SING N N 37 UUW C14 H4 SING N N 38 UUW C5 H5 SING N N 39 UUW N1 H11 SING N N 40 UUW C3 H12 SING N N 41 UUW C3 H13 SING N N 42 UUW C3 H14 SING N N 43 UUW N3 H15 SING N N 44 UUW C1 H16 SING N N 45 UUW C1 H17 SING N N 46 UUW C1 H18 SING N N 47 UUW C2 H19 SING N N 48 UUW C15 H20 SING N N 49 UUW C15 H21 SING N N 50 UUW C16 H22 SING N N 51 UUW C16 H23 SING N N 52 UUW C18 H24 SING N N 53 UUW C18 H25 SING N N 54 UUW C20 H26 SING N N 55 UUW C21 H27 SING N N 56 UUW C22 H28 SING N N 57 UUW C23 H29 SING N N 58 UUW C24 H30 SING N N 59 UUW C25 H31 SING N N 60 UUW C25 H32 SING N N 61 UUW C27 H33 SING N N 62 UUW C28 H34 SING N N 63 UUW C29 H35 SING N N 64 UUW C30 H36 SING N N 65 UUW C31 H37 SING N N 66 UUW C8 C9 SING N N 67 UUW C9 C10 SING N N 68 UUW C10 N2 SING N N 69 UUW N2 C11 SING N N 70 UUW N2 C12 SING N N 71 UUW C7 H6 SING N N 72 UUW C7 H7 SING N N 73 UUW C8 H8 SING N N 74 UUW C8 H9 SING N N 75 UUW C9 H10 SING N N 76 UUW C9 H38 SING N N 77 UUW C10 H39 SING N N 78 UUW C10 H40 SING N N 79 UUW C11 H41 SING N N 80 UUW C11 H42 SING N N 81 UUW C11 H43 SING N N 82 UUW C12 H44 SING N N 83 UUW C12 H45 SING N N 84 UUW C12 H46 SING N N 85 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor UUW InChI InChI 1.03 "InChI=1S/C31H46N4O3/c1-25(2)22-28(33-29(36)18-11-12-21-34(3)4)31(38)32-20-13-19-30(37)35(23-26-14-7-5-8-15-26)24-27-16-9-6-10-17-27/h5-10,14-17,25,28H,11-13,18-24H2,1-4H3,(H,32,38)(H,33,36)/t28-/m0/s1" UUW InChIKey InChI 1.03 MYOVPOSHNFZORZ-NDEPHWFRSA-N UUW SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)CCCCN(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2" UUW SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)CCCCN(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2" UUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)CCCCN(C)C" UUW SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)CCCCN(C)C" # _pdbx_chem_comp_identifier.comp_id UUW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide" # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 UUW "(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide" PDB ? 2 UUW "activity-based probe Gu3416" AUTHOR ? 3 UUW "(2S)-N-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide" PDB ? # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UUW "Create component" 2021-03-21 PDBE UUW "Modify synonyms" 2021-03-22 PDBE UUW "Initial release" 2021-09-08 RCSB UUW "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id UUW _pdbx_chem_comp_pcm.modified_residue_id CYS _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Covalent chemical modification" _pdbx_chem_comp_pcm.position "Amino-acid side chain" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom C15 _pdbx_chem_comp_pcm.modified_residue_id_linking_atom SG _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #