data_7HL # _chem_comp.id 7HL _chem_comp.name "2-[(benzenecarbonyl)amino]-3-[(4-chlorophenyl)methoxy]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 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 2016-10-28 _chem_comp.pdbx_modified_date 2016-11-25 _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 381.809 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7HL _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 5TRH _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 7HL C18 C1 C 0 1 Y N N 21.899 5.561 10.232 0.946 3.370 -1.259 C18 7HL 1 7HL C17 C2 C 0 1 Y N N 24.278 7.285 13.911 -2.694 -1.633 -0.055 C17 7HL 2 7HL C15 C3 C 0 1 Y N N 20.764 5.044 10.844 1.362 2.503 -0.246 C15 7HL 3 7HL C19 C4 C 0 1 Y N N 19.576 4.999 10.126 1.680 3.013 1.014 C19 7HL 4 7HL C20 C5 C 0 1 Y N N 24.662 7.177 12.583 -3.330 -1.526 1.168 C20 7HL 5 7HL C21 C6 C 0 1 Y N N 23.835 8.520 14.370 -3.256 -1.058 -1.180 C21 7HL 6 7HL C22 C7 C 0 1 Y N N 21.845 5.999 8.922 0.857 4.724 -1.010 C22 7HL 7 7HL C23 C8 C 0 1 Y N N 19.534 5.427 8.814 1.581 4.369 1.251 C23 7HL 8 7HL C24 C9 C 0 1 Y N N 24.559 8.253 11.717 -4.528 -0.844 1.266 C24 7HL 9 7HL C11 C10 C 0 1 N N N 24.196 6.055 14.769 -1.384 -2.371 -0.160 C11 7HL 10 7HL C12 C11 C 0 1 Y N N 22.776 2.264 16.349 2.427 -3.837 -0.342 C12 7HL 11 7HL C27 C12 C 0 1 Y N N 24.068 9.452 12.189 -5.091 -0.269 0.141 C27 7HL 12 7HL CL1 CL1 CL 0 0 N N N 23.827 10.776 11.078 -6.596 0.587 0.264 CL1 7HL 13 7HL C2 C13 C 0 1 Y N N 22.110 3.211 13.821 2.053 -1.136 0.201 C2 7HL 14 7HL C3 C14 C 0 1 Y N N 22.913 3.980 14.679 0.955 -1.968 -0.003 C3 7HL 15 7HL C4 C15 C 0 1 Y N N 21.586 1.984 14.268 3.348 -1.669 0.136 C4 7HL 16 7HL N5 N1 N 0 1 N N N 21.831 3.669 12.506 1.866 0.218 0.472 N5 7HL 17 7HL O6 O1 O 0 1 N N N 23.095 5.280 14.272 -0.305 -1.460 0.058 O6 7HL 18 7HL C7 C16 C 0 1 Y N N 23.278 3.485 15.924 1.146 -3.312 -0.272 C7 7HL 19 7HL C8 C17 C 0 1 Y N N 21.924 1.527 15.541 3.523 -3.029 -0.137 C8 7HL 20 7HL C9 C18 C 0 1 N N N 20.655 1.190 13.410 4.519 -0.799 0.349 C9 7HL 21 7HL C10 C19 C 0 1 N N N 20.807 4.509 12.232 1.464 1.052 -0.507 C10 7HL 22 7HL O13 O2 O 0 1 N N N 21.267 0.393 12.580 5.761 -1.323 0.325 O13 7HL 23 7HL O14 O3 O 0 1 N N N 19.429 1.319 13.452 4.365 0.390 0.546 O14 7HL 24 7HL O16 O4 O 0 1 N N N 19.962 4.836 13.056 1.186 0.611 -1.605 O16 7HL 25 7HL C25 C20 C 0 1 Y N N 23.717 9.604 13.512 -4.456 -0.381 -1.083 C25 7HL 26 7HL C26 C21 C 0 1 Y N N 20.663 5.935 8.215 1.179 5.224 0.240 C26 7HL 27 7HL H35 H1 H 0 1 N N N 22.827 5.621 10.782 0.699 2.982 -2.236 H35 7HL 28 7HL H36 H2 H 0 1 N N N 18.679 4.627 10.597 2.001 2.348 1.801 H36 7HL 29 7HL H37 H3 H 0 1 N N N 25.048 6.237 12.217 -2.890 -1.975 2.046 H37 7HL 30 7HL H38 H4 H 0 1 N N N 23.578 8.638 15.412 -2.756 -1.139 -2.134 H38 7HL 31 7HL H39 H5 H 0 1 N N N 22.733 6.393 8.450 0.536 5.396 -1.792 H39 7HL 32 7HL H40 H6 H 0 1 N N N 18.611 5.363 8.256 1.827 4.765 2.225 H40 7HL 33 7HL H41 H7 H 0 1 N N N 24.860 8.154 10.684 -5.023 -0.758 2.222 H41 7HL 34 7HL H32 H8 H 0 1 N N N 25.130 5.478 14.695 -1.350 -3.161 0.590 H32 7HL 35 7HL H31 H9 H 0 1 N N N 24.020 6.335 15.818 -1.293 -2.809 -1.154 H31 7HL 36 7HL H33 H10 H 0 1 N N N 23.052 1.883 17.321 2.566 -4.887 -0.552 H33 7HL 37 7HL H28 H11 H 0 1 N N N 22.413 3.359 11.755 2.024 0.560 1.366 H28 7HL 38 7HL H29 H12 H 0 1 N N N 23.948 4.047 16.557 0.293 -3.955 -0.430 H29 7HL 39 7HL H30 H13 H 0 1 N N N 21.519 0.592 15.900 4.518 -3.446 -0.188 H30 7HL 40 7HL H34 H14 H 0 1 N N N 20.627 -0.051 12.037 6.497 -0.714 0.470 H34 7HL 41 7HL H42 H15 H 0 1 N N N 23.355 10.554 13.877 -4.895 0.068 -1.962 H42 7HL 42 7HL H43 H16 H 0 1 N N N 20.624 6.283 7.193 1.104 6.284 0.430 H43 7HL 43 # 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 7HL C26 C23 DOUB Y N 1 7HL C26 C22 SING Y N 2 7HL C23 C19 SING Y N 3 7HL C22 C18 DOUB Y N 4 7HL C19 C15 DOUB Y N 5 7HL C18 C15 SING Y N 6 7HL C15 C10 SING N N 7 7HL CL1 C27 SING N N 8 7HL C24 C27 DOUB Y N 9 7HL C24 C20 SING Y N 10 7HL C27 C25 SING Y N 11 7HL C10 N5 SING N N 12 7HL C10 O16 DOUB N N 13 7HL N5 C2 SING N N 14 7HL O13 C9 SING N N 15 7HL C20 C17 DOUB Y N 16 7HL C9 O14 DOUB N N 17 7HL C9 C4 SING N N 18 7HL C25 C21 DOUB Y N 19 7HL C2 C4 DOUB Y N 20 7HL C2 C3 SING Y N 21 7HL C17 C21 SING Y N 22 7HL C17 C11 SING N N 23 7HL C4 C8 SING Y N 24 7HL O6 C3 SING N N 25 7HL O6 C11 SING N N 26 7HL C3 C7 DOUB Y N 27 7HL C8 C12 DOUB Y N 28 7HL C7 C12 SING Y N 29 7HL C18 H35 SING N N 30 7HL C19 H36 SING N N 31 7HL C20 H37 SING N N 32 7HL C21 H38 SING N N 33 7HL C22 H39 SING N N 34 7HL C23 H40 SING N N 35 7HL C24 H41 SING N N 36 7HL C11 H32 SING N N 37 7HL C11 H31 SING N N 38 7HL C12 H33 SING N N 39 7HL N5 H28 SING N N 40 7HL C7 H29 SING N N 41 7HL C8 H30 SING N N 42 7HL O13 H34 SING N N 43 7HL C25 H42 SING N N 44 7HL C26 H43 SING N N 45 # 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 7HL SMILES ACDLabs 12.01 "c3c(C(Nc1c(cccc1OCc2ccc(cc2)Cl)C(=O)O)=O)cccc3" 7HL InChI InChI 1.03 "InChI=1S/C21H16ClNO4/c22-16-11-9-14(10-12-16)13-27-18-8-4-7-17(21(25)26)19(18)23-20(24)15-5-2-1-3-6-15/h1-12H,13H2,(H,23,24)(H,25,26)" 7HL InChIKey InChI 1.03 YSFMDHPNWDFPGO-UHFFFAOYSA-N 7HL SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(OCc2ccc(Cl)cc2)c1NC(=O)c3ccccc3" 7HL SMILES CACTVS 3.385 "OC(=O)c1cccc(OCc2ccc(Cl)cc2)c1NC(=O)c3ccccc3" 7HL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)Nc2c(cccc2OCc3ccc(cc3)Cl)C(=O)O" 7HL SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)Nc2c(cccc2OCc3ccc(cc3)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 7HL "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(benzenecarbonyl)amino]-3-[(4-chlorophenyl)methoxy]benzoic acid" 7HL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-benzamido-3-[(4-chlorophenyl)methoxy]benzoic 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 7HL "Create component" 2016-10-28 RCSB 7HL "Initial release" 2016-11-30 RCSB #