data_VIY # _chem_comp.id VIY _chem_comp.name "(1R,2S,4R)-2-(3-chlorobenzamido)-4-phenoxycyclohexane-1-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 Cl N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2023-05-09 _chem_comp.pdbx_modified_date 2023-06-09 _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 373.830 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VIY _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 7FYB _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.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 VIY C01 C1 C 0 1 N N N 7.801 6.966 18.715 -3.013 1.382 0.304 C01 VIY 1 VIY C02 C2 C 0 1 N N R 6.632 7.861 18.979 -2.310 0.359 -0.591 C02 VIY 2 VIY C04 C3 C 0 1 N N S 6.088 7.857 16.625 -0.493 2.011 -1.050 C04 VIY 3 VIY C05 C4 C 0 1 N N R 7.129 6.759 16.314 -1.196 3.034 -0.155 C05 VIY 4 VIY C06 C5 C 0 1 N N N 7.499 6.042 17.555 -1.971 2.303 0.943 C06 VIY 5 VIY C07 C6 C 0 1 N N N 6.739 5.792 15.192 -0.170 3.941 0.474 C07 VIY 6 VIY O08 O1 O 0 1 N N N 6.654 6.321 14.107 1.004 3.785 0.231 O08 VIY 7 VIY C11 C7 C 0 1 N N N 3.609 7.968 17.054 1.500 0.627 -0.827 C11 VIY 8 VIY C15 C8 C 0 1 Y N N 1.406 5.276 18.512 4.411 -1.537 0.152 C15 VIY 9 VIY C16 C9 C 0 1 Y N N 0.165 5.827 18.130 4.197 -1.677 1.512 C16 VIY 10 VIY C17 C10 C 0 1 Y N N 0.012 7.034 17.440 3.108 -1.071 2.113 C17 VIY 11 VIY C18 C11 C 0 1 Y N N 1.190 7.675 17.116 2.227 -0.323 1.359 C18 VIY 12 VIY C20 C12 C 0 1 Y N N 6.304 7.859 21.442 -3.692 -1.571 -0.455 C20 VIY 13 VIY C21 C13 C 0 1 Y N N 5.044 7.219 21.429 -4.549 -2.507 -1.013 C21 VIY 14 VIY C22 C14 C 0 1 Y N N 4.506 6.675 22.590 -4.959 -3.597 -0.269 C22 VIY 15 VIY C23 C15 C 0 1 Y N N 5.188 6.784 23.757 -4.515 -3.754 1.031 C23 VIY 16 VIY C24 C16 C 0 1 Y N N 6.465 7.354 23.776 -3.660 -2.822 1.589 C24 VIY 17 VIY C25 C17 C 0 1 Y N N 6.966 7.917 22.638 -3.247 -1.731 0.849 C25 VIY 18 VIY C03 C18 C 0 1 N N N 6.456 8.791 17.789 -1.535 1.090 -1.688 C03 VIY 19 VIY O09 O2 O 0 1 N N N 6.267 4.676 15.442 -0.559 4.921 1.303 O09 VIY 20 VIY N10 N1 N 0 1 N N N 4.767 7.246 16.828 0.436 1.214 -0.245 N10 VIY 21 VIY C12 C19 C 0 1 Y N N 2.442 7.158 17.429 2.437 -0.178 -0.014 C12 VIY 22 VIY O13 O3 O 0 1 N N N 3.573 9.202 17.004 1.690 0.759 -2.020 O13 VIY 23 VIY C14 C20 C 0 1 Y N N 2.565 5.931 18.106 3.540 -0.787 -0.613 C14 VIY 24 VIY O19 O4 O 0 1 N N N 6.795 8.487 20.232 -3.283 -0.501 -1.187 O19 VIY 25 VIY CL26 CL1 CL 0 0 N N N 1.535 3.809 19.385 5.781 -2.301 -0.593 CL26 VIY 26 VIY H27 H1 H 0 1 N N N 8.681 7.580 18.472 -3.704 1.975 -0.295 H27 VIY 27 VIY H28 H2 H 0 1 N N N 8.010 6.366 19.613 -3.566 0.861 1.086 H28 VIY 28 VIY H29 H3 H 0 1 N N N 5.736 7.224 19.024 -1.619 -0.234 0.009 H29 VIY 29 VIY H32 H4 H 0 1 N N N 6.022 8.488 15.726 0.060 2.532 -1.832 H32 VIY 30 VIY H33 H5 H 0 1 N N N 8.032 7.284 15.968 -1.887 3.627 -0.754 H33 VIY 31 VIY H34 H6 H 0 1 N N N 8.392 5.433 17.353 -2.472 3.031 1.580 H34 VIY 32 VIY H35 H7 H 0 1 N N N 6.664 5.385 17.840 -1.281 1.709 1.542 H35 VIY 33 VIY H39 H8 H 0 1 N N N -0.729 5.279 18.388 4.883 -2.262 2.107 H39 VIY 34 VIY H40 H9 H 0 1 N N N -0.957 7.435 17.180 2.946 -1.184 3.175 H40 VIY 35 VIY H41 H10 H 0 1 N N N 1.137 8.620 16.596 1.378 0.149 1.829 H41 VIY 36 VIY H42 H11 H 0 1 N N N 4.491 7.151 20.504 -4.897 -2.385 -2.029 H42 VIY 37 VIY H43 H12 H 0 1 N N N 3.552 6.169 22.563 -5.627 -4.326 -0.703 H43 VIY 38 VIY H44 H13 H 0 1 N N N 4.743 6.429 24.675 -4.836 -4.607 1.610 H44 VIY 39 VIY H45 H14 H 0 1 N N N 7.050 7.349 24.684 -3.315 -2.947 2.605 H45 VIY 40 VIY H46 H15 H 0 1 N N N 7.918 8.426 22.683 -2.579 -1.003 1.286 H46 VIY 41 VIY H31 H16 H 0 1 N N N 5.650 9.515 17.977 -1.033 0.362 -2.326 H31 VIY 42 VIY H30 H17 H 0 1 N N N 7.391 9.330 17.575 -2.225 1.683 -2.288 H30 VIY 43 VIY H1 H18 H 0 1 N N N 5.847 4.328 14.664 0.135 5.477 1.682 H1 VIY 44 VIY H37 H19 H 0 1 N N N 4.701 6.249 16.801 0.284 1.108 0.708 H37 VIY 45 VIY H38 H20 H 0 1 N N N 3.538 5.506 18.306 3.713 -0.671 -1.673 H38 VIY 46 # 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 VIY C01 C02 SING N N 1 VIY C02 C03 SING N N 2 VIY C03 C04 SING N N 3 VIY C04 C05 SING N N 4 VIY C01 C06 SING N N 5 VIY C05 C06 SING N N 6 VIY C05 C07 SING N N 7 VIY C07 O08 DOUB N N 8 VIY C07 O09 SING N N 9 VIY C04 N10 SING N N 10 VIY N10 C11 SING N N 11 VIY C11 C12 SING N N 12 VIY C11 O13 DOUB N N 13 VIY C12 C14 DOUB Y N 14 VIY C14 C15 SING Y N 15 VIY C15 C16 DOUB Y N 16 VIY C16 C17 SING Y N 17 VIY C12 C18 SING Y N 18 VIY C17 C18 DOUB Y N 19 VIY C02 O19 SING N N 20 VIY O19 C20 SING N N 21 VIY C20 C21 DOUB Y N 22 VIY C21 C22 SING Y N 23 VIY C22 C23 DOUB Y N 24 VIY C23 C24 SING Y N 25 VIY C20 C25 SING Y N 26 VIY C24 C25 DOUB Y N 27 VIY C15 CL26 SING N N 28 VIY C01 H27 SING N N 29 VIY C01 H28 SING N N 30 VIY C02 H29 SING N N 31 VIY C04 H32 SING N N 32 VIY C05 H33 SING N N 33 VIY C06 H34 SING N N 34 VIY C06 H35 SING N N 35 VIY C16 H39 SING N N 36 VIY C17 H40 SING N N 37 VIY C18 H41 SING N N 38 VIY C21 H42 SING N N 39 VIY C22 H43 SING N N 40 VIY C23 H44 SING N N 41 VIY C24 H45 SING N N 42 VIY C25 H46 SING N N 43 VIY C03 H31 SING N N 44 VIY C03 H30 SING N N 45 VIY O09 H1 SING N N 46 VIY N10 H37 SING N N 47 VIY C14 H38 SING N N 48 # 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 VIY SMILES ACDLabs 12.01 "Clc1cccc(c1)C(=O)NC1CC(Oc2ccccc2)CCC1C(=O)O" VIY InChI InChI 1.06 "InChI=1S/C20H20ClNO4/c21-14-6-4-5-13(11-14)19(23)22-18-12-16(9-10-17(18)20(24)25)26-15-7-2-1-3-8-15/h1-8,11,16-18H,9-10,12H2,(H,22,23)(H,24,25)/t16-,17-,18+/m1/s1" VIY InChIKey InChI 1.06 LPALRIFMURIDPH-KURKYZTESA-N VIY SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CC[C@H](C[C@@H]1NC(=O)c2cccc(Cl)c2)Oc3ccccc3" VIY SMILES CACTVS 3.385 "OC(=O)[CH]1CC[CH](C[CH]1NC(=O)c2cccc(Cl)c2)Oc3ccccc3" VIY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)O[C@@H]2CC[C@H]([C@H](C2)NC(=O)c3cccc(c3)Cl)C(=O)O" VIY SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)OC2CCC(C(C2)NC(=O)c3cccc(c3)Cl)C(=O)O" # 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 VIY "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S,4R)-2-(3-chlorobenzamido)-4-phenoxycyclohexane-1-carboxylic acid" VIY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{S},4~{R})-2-[(3-chlorophenyl)carbonylamino]-4-phenoxy-cyclohexane-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VIY "Create component" 2023-05-09 RCSB VIY "Initial release" 2023-06-14 RCSB #