data_LB0 # _chem_comp.id LB0 _chem_comp.name "(1r,3r)-3-cyclopropyl-N-(4-methylpyridin-3-yl)cyclobutane-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2023-08-15 _chem_comp.pdbx_modified_date 2023-11-03 _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 230.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LB0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 7GCA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 LB0 N1 N1 N 0 1 N N N N N N 7.819 -0.459 20.941 1.020 0.652 0.679 N1 LB0 1 LB0 C4 C1 C 0 1 Y N N N N N 7.510 -0.024 18.555 2.432 -1.268 0.254 C4 LB0 2 LB0 C5 C2 C 0 1 Y N N N N N 7.075 0.081 19.876 2.218 0.103 0.206 C5 LB0 3 LB0 C6 C3 C 0 1 N N N N N N 8.946 0.087 21.433 -0.097 -0.101 0.716 C6 LB0 4 LB0 C7 C4 C 0 1 N N N N N N 9.466 -0.578 22.683 -1.354 0.446 1.343 C7 LB0 5 LB0 C8 C5 C 0 1 N N N N N N 10.323 -1.855 22.483 -2.170 1.347 0.401 C8 LB0 6 LB0 C10 C6 C 0 1 N N N N N N 10.716 0.063 23.339 -2.538 -0.534 1.306 C10 LB0 7 LB0 C13 C7 C 0 1 N N N N N N 13.900 -0.584 23.431 -5.205 -0.951 -0.739 C13 LB0 8 LB0 O O1 O 0 1 N N N N N N 9.500 1.057 20.935 -0.092 -1.218 0.245 O LB0 9 LB0 C9 C8 C 0 1 N N N N N N 11.558 -0.930 22.515 -2.894 0.072 -0.063 C9 LB0 10 LB0 C11 C9 C 0 1 N N N N N N 12.696 -1.451 23.237 -4.397 0.263 -0.276 C11 LB0 11 LB0 C12 C10 C 0 1 N N N N N N 13.974 -1.767 22.525 -4.921 0.195 -1.713 C12 LB0 12 LB0 C1 C11 C 0 1 Y N N N N N 5.887 0.785 20.148 3.211 0.925 -0.322 C1 LB0 13 LB0 C C12 C 0 1 N N N N N N 5.406 1.027 21.556 3.021 2.418 -0.393 C LB0 14 LB0 N N2 N 0 1 Y N N N N N 6.861 0.528 17.525 3.561 -1.787 -0.187 N LB0 15 LB0 C3 C13 C 0 1 Y N N N N N 5.724 1.178 17.791 4.523 -1.036 -0.687 C3 LB0 16 LB0 C2 C14 C 0 1 Y N N N N N 5.203 1.320 19.064 4.378 0.336 -0.778 C2 LB0 17 LB0 H1 H1 H 0 1 N N N N N N 7.488 -1.305 21.360 0.996 1.572 0.985 H1 LB0 18 LB0 H2 H2 H 0 1 N N N N N N 8.415 -0.578 18.355 1.669 -1.914 0.661 H2 LB0 19 LB0 H3 H3 H 0 1 N N N N N N 8.668 -0.744 23.422 -1.180 0.884 2.326 H3 LB0 20 LB0 H4 H4 H 0 1 N N N N N N 10.161 -2.374 21.527 -2.818 2.051 0.924 H4 LB0 21 LB0 H5 H5 H 0 1 N N N N N N 10.269 -2.580 23.308 -1.573 1.819 -0.379 H5 LB0 22 LB0 H6 H6 H 0 1 N N N N N N 10.783 -0.070 24.429 -2.238 -1.580 1.255 H6 LB0 23 LB0 H7 H7 H 0 1 N N N N N N 10.876 1.122 23.088 -3.286 -0.345 2.076 H7 LB0 24 LB0 H8 H8 H 0 1 N N N N N N 14.435 -0.593 24.392 -4.665 -1.886 -0.892 H8 LB0 25 LB0 H9 H9 H 0 1 N N N N N N 13.919 0.432 23.011 -6.222 -1.051 -0.363 H9 LB0 26 LB0 H10 H10 H 0 1 N N N N N N 11.808 -0.536 21.519 -2.407 -0.426 -0.901 H10 LB0 27 LB0 H11 H11 H 0 1 N N N N N N 12.463 -2.114 24.083 -4.883 0.961 0.405 H11 LB0 28 LB0 H12 H12 H 0 1 N N N N N N 14.563 -2.648 22.818 -4.195 0.013 -2.506 H12 LB0 29 LB0 H13 H13 H 0 1 N N N N N N 14.047 -1.622 21.437 -5.752 0.848 -1.977 H13 LB0 30 LB0 H14 H14 H 0 1 N N N N N N 4.729 0.214 21.857 3.390 2.876 0.525 H14 LB0 31 LB0 H15 H15 H 0 1 N N N N N N 6.269 1.057 22.238 3.573 2.815 -1.245 H15 LB0 32 LB0 H16 H16 H 0 1 N N N N N N 4.870 1.986 21.600 1.961 2.644 -0.510 H16 LB0 33 LB0 H17 H17 H 0 1 N N N N N N 5.182 1.617 16.966 5.432 -1.501 -1.038 H17 LB0 34 LB0 H18 H18 H 0 1 N N N N N N 4.270 1.843 19.214 5.172 0.942 -1.190 H18 LB0 35 # 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 LB0 N C3 DOUB Y N 1 LB0 N C4 SING Y N 2 LB0 C3 C2 SING Y N 3 LB0 C4 C5 DOUB Y N 4 LB0 C2 C1 DOUB Y N 5 LB0 C5 C1 SING Y N 6 LB0 C5 N1 SING N N 7 LB0 C1 C SING N N 8 LB0 O C6 DOUB N N 9 LB0 N1 C6 SING N N 10 LB0 C6 C7 SING N N 11 LB0 C8 C9 SING N N 12 LB0 C8 C7 SING N N 13 LB0 C9 C11 SING N N 14 LB0 C9 C10 SING N N 15 LB0 C12 C11 SING N N 16 LB0 C12 C13 SING N N 17 LB0 C7 C10 SING N N 18 LB0 C11 C13 SING N N 19 LB0 N1 H1 SING N N 20 LB0 C4 H2 SING N N 21 LB0 C7 H3 SING N N 22 LB0 C8 H4 SING N N 23 LB0 C8 H5 SING N N 24 LB0 C10 H6 SING N N 25 LB0 C10 H7 SING N N 26 LB0 C13 H8 SING N N 27 LB0 C13 H9 SING N N 28 LB0 C9 H10 SING N N 29 LB0 C11 H11 SING N N 30 LB0 C12 H12 SING N N 31 LB0 C12 H13 SING N N 32 LB0 C H14 SING N N 33 LB0 C H15 SING N N 34 LB0 C H16 SING N N 35 LB0 C3 H17 SING N N 36 LB0 C2 H18 SING N N 37 # 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 LB0 SMILES ACDLabs 12.01 "O=C(Nc1cnccc1C)C1CC(C1)C1CC1" LB0 InChI InChI 1.06 "InChI=1S/C14H18N2O/c1-9-4-5-15-8-13(9)16-14(17)12-6-11(7-12)10-2-3-10/h4-5,8,10-12H,2-3,6-7H2,1H3,(H,16,17)/t11-,12-" LB0 InChIKey InChI 1.06 SPZNGMCOZXKTMM-HAQNSBGRSA-N LB0 SMILES_CANONICAL CACTVS 3.385 "Cc1ccncc1NC(=O)[C@H]2C[C@@H](C2)C3CC3" LB0 SMILES CACTVS 3.385 "Cc1ccncc1NC(=O)[CH]2C[CH](C2)C3CC3" LB0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)C2CC(C2)C3CC3" LB0 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)C2CC(C2)C3CC3" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier LB0 "SYSTEMATIC NAME" ACDLabs 12.01 "(1r,3r)-3-cyclopropyl-N-(4-methylpyridin-3-yl)cyclobutane-1-carboxamide" LB0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-cyclopropyl-~{N}-(4-methylpyridin-3-yl)cyclobutane-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LB0 "Create component" 2023-08-15 RCSB LB0 "Initial release" 2023-11-08 RCSB #