data_7HO # _chem_comp.id 7HO _chem_comp.name "2-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-3-[(4-chlorophenyl)methoxy]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H18 Cl N O7" _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 455.845 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7HO _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 5TRJ _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 7HO C13 C1 C 0 1 N N N 24.202 7.404 14.787 2.037 -2.507 0.867 C13 7HO 1 7HO C18 C2 C 0 1 Y N N 22.924 10.436 12.948 4.838 -1.054 -1.206 C18 7HO 2 7HO C17 C3 C 0 1 Y N N 23.671 10.373 11.793 5.399 -0.153 -0.318 C17 7HO 3 7HO C16 C4 C 0 1 Y N N 24.711 9.481 11.668 4.870 -0.014 0.953 C16 7HO 4 7HO C15 C5 C 0 1 Y N N 24.961 8.588 12.697 3.783 -0.775 1.335 C15 7HO 5 7HO C19 C6 C 0 1 Y N N 23.191 9.543 13.970 3.750 -1.815 -0.822 C19 7HO 6 7HO C20 C7 C 0 1 N N N 21.088 4.507 12.448 -1.589 0.132 -0.440 C20 7HO 7 7HO C21 C8 C 0 1 Y N N 20.812 4.846 11.007 -1.671 1.286 -1.354 C21 7HO 8 7HO C23 C9 C 0 1 Y N N 19.494 4.663 10.576 -1.801 1.085 -2.731 C23 7HO 9 7HO C24 C10 C 0 1 Y N N 19.115 4.994 9.284 -1.877 2.168 -3.579 C24 7HO 10 7HO C27 C11 C 0 1 Y N N 21.734 5.365 10.084 -1.624 2.592 -0.846 C27 7HO 11 7HO CL1 CL1 CL 0 0 N N N 23.223 11.362 10.431 6.766 0.803 -0.800 CL1 7HO 12 7HO C2 C12 C 0 1 Y N N 23.140 2.566 16.002 -2.684 -3.988 1.063 C2 7HO 13 7HO C3 C13 C 0 1 Y N N 22.586 2.809 14.744 -2.694 -2.889 0.198 C3 7HO 14 7HO C4 C14 C 0 1 Y N N 22.822 4.055 14.123 -1.497 -2.213 -0.078 C4 7HO 15 7HO C5 C15 C 0 1 Y N N 23.579 5.035 14.793 -0.311 -2.643 0.513 C5 7HO 16 7HO C6 C16 C 0 1 Y N N 24.118 4.765 16.046 -0.319 -3.731 1.367 C6 7HO 17 7HO C7 C17 C 0 1 Y N N 23.911 3.528 16.633 -1.502 -4.400 1.639 C7 7HO 18 7HO C8 C18 C 0 1 N N N 21.787 1.722 14.096 -3.956 -2.445 -0.421 C8 7HO 19 7HO O9 O1 O 0 1 N N N 22.323 1.221 13.017 -5.098 -3.117 -0.177 O9 7HO 20 7HO O10 O2 O 0 1 N N N 20.711 1.345 14.550 -3.966 -1.474 -1.150 O10 7HO 21 7HO N11 N1 N 0 1 N N N 22.381 4.278 12.784 -1.495 -1.117 -0.938 N11 7HO 22 7HO O12 O3 O 0 1 N N N 23.746 6.213 14.099 0.854 -1.993 0.250 O12 7HO 23 7HO C14 C19 C 0 1 Y N N 24.169 8.570 13.837 3.223 -1.676 0.449 C14 7HO 24 7HO O22 O4 O 0 1 N N N 20.174 4.446 13.263 -1.608 0.306 0.763 O22 7HO 25 7HO C25 C20 C 0 1 Y N N 20.026 5.541 8.410 -1.824 3.457 -3.074 C25 7HO 26 7HO C26 C21 C 0 1 Y N N 21.331 5.755 8.810 -1.702 3.671 -1.715 C26 7HO 27 7HO O28 O5 O 0 1 N N N 23.055 5.304 10.446 -1.504 2.800 0.489 O28 7HO 28 7HO C29 C22 C 0 1 N N N 23.945 4.572 9.591 -1.475 4.158 0.934 C29 7HO 29 7HO C30 C23 C 0 1 N N N 25.079 5.496 9.255 -1.266 4.193 2.426 C30 7HO 30 7HO O31 O6 O 0 1 N N N 25.021 6.632 9.903 -1.289 5.365 3.079 O31 7HO 31 7HO O32 O7 O 0 1 N N N 25.902 5.252 8.413 -1.077 3.166 3.034 O32 7HO 32 7HO H39 H1 H 0 1 N N N 25.231 7.251 15.145 1.929 -2.466 1.951 H39 7HO 33 7HO H38 H2 H 0 1 N N N 23.543 7.609 15.643 2.189 -3.540 0.555 H38 7HO 34 7HO H42 H3 H 0 1 N N N 22.141 11.172 13.054 5.248 -1.160 -2.199 H42 7HO 35 7HO H41 H4 H 0 1 N N N 25.324 9.477 10.779 5.308 0.690 1.646 H41 7HO 36 7HO H40 H5 H 0 1 N N N 25.785 7.895 12.611 3.370 -0.667 2.328 H40 7HO 37 7HO H43 H6 H 0 1 N N N 22.627 9.605 14.889 3.310 -2.516 -1.515 H43 7HO 38 7HO H44 H7 H 0 1 N N N 18.762 4.258 11.259 -1.842 0.082 -3.129 H44 7HO 39 7HO H45 H8 H 0 1 N N N 18.099 4.821 8.962 -1.978 2.012 -4.643 H45 7HO 40 7HO H33 H9 H 0 1 N N N 22.966 1.618 16.488 -3.603 -4.510 1.283 H33 7HO 41 7HO H34 H10 H 0 1 N N N 24.697 5.518 16.560 0.602 -4.063 1.824 H34 7HO 42 7HO H35 H11 H 0 1 N N N 24.356 3.311 17.593 -1.499 -5.246 2.311 H35 7HO 43 7HO H36 H12 H 0 1 N N N 21.756 0.545 12.666 -5.041 -3.883 0.410 H36 7HO 44 7HO H37 H13 H 0 1 N N N 23.064 4.265 12.053 -1.424 -1.253 -1.896 H37 7HO 45 7HO H46 H14 H 0 1 N N N 19.720 5.804 7.408 -1.884 4.300 -3.746 H46 7HO 46 7HO H47 H15 H 0 1 N N N 22.035 6.223 8.138 -1.661 4.678 -1.329 H47 7HO 47 7HO H48 H16 H 0 1 N N N 23.422 4.265 8.673 -0.659 4.685 0.440 H48 7HO 48 7HO H49 H17 H 0 1 N N N 24.324 3.681 10.113 -2.421 4.641 0.688 H49 7HO 49 7HO H50 H18 H 0 1 N N N 25.716 7.205 9.602 -1.150 5.337 4.036 H50 7HO 50 # 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 7HO C25 C26 DOUB Y N 1 7HO C25 C24 SING Y N 2 7HO O32 C30 DOUB N N 3 7HO C26 C27 SING Y N 4 7HO C30 C29 SING N N 5 7HO C30 O31 SING N N 6 7HO C24 C23 DOUB Y N 7 7HO C29 O28 SING N N 8 7HO C27 O28 SING N N 9 7HO C27 C21 DOUB Y N 10 7HO CL1 C17 SING N N 11 7HO C23 C21 SING Y N 12 7HO C21 C20 SING N N 13 7HO C16 C17 DOUB Y N 14 7HO C16 C15 SING Y N 15 7HO C17 C18 SING Y N 16 7HO C20 N11 SING N N 17 7HO C20 O22 DOUB N N 18 7HO C15 C14 DOUB Y N 19 7HO N11 C4 SING N N 20 7HO C18 C19 DOUB Y N 21 7HO O9 C8 SING N N 22 7HO C14 C19 SING Y N 23 7HO C14 C13 SING N N 24 7HO C8 O10 DOUB N N 25 7HO C8 C3 SING N N 26 7HO O12 C13 SING N N 27 7HO O12 C5 SING N N 28 7HO C4 C3 DOUB Y N 29 7HO C4 C5 SING Y N 30 7HO C3 C2 SING Y N 31 7HO C5 C6 DOUB Y N 32 7HO C2 C7 DOUB Y N 33 7HO C6 C7 SING Y N 34 7HO C13 H39 SING N N 35 7HO C13 H38 SING N N 36 7HO C18 H42 SING N N 37 7HO C16 H41 SING N N 38 7HO C15 H40 SING N N 39 7HO C19 H43 SING N N 40 7HO C23 H44 SING N N 41 7HO C24 H45 SING N N 42 7HO C2 H33 SING N N 43 7HO C6 H34 SING N N 44 7HO C7 H35 SING N N 45 7HO O9 H36 SING N N 46 7HO N11 H37 SING N N 47 7HO C25 H46 SING N N 48 7HO C26 H47 SING N N 49 7HO C29 H48 SING N N 50 7HO C29 H49 SING N N 51 7HO O31 H50 SING N N 52 # 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 7HO SMILES ACDLabs 12.01 "C(Oc1c(c(ccc1)C(=O)O)NC(=O)c2ccccc2OCC(O)=O)c3ccc(cc3)Cl" 7HO InChI InChI 1.03 "InChI=1S/C23H18ClNO7/c24-15-10-8-14(9-11-15)12-31-19-7-3-5-17(23(29)30)21(19)25-22(28)16-4-1-2-6-18(16)32-13-20(26)27/h1-11H,12-13H2,(H,25,28)(H,26,27)(H,29,30)" 7HO InChIKey InChI 1.03 UUTYKXCXDYRGKN-UHFFFAOYSA-N 7HO SMILES_CANONICAL CACTVS 3.385 "OC(=O)COc1ccccc1C(=O)Nc2c(OCc3ccc(Cl)cc3)cccc2C(O)=O" 7HO SMILES CACTVS 3.385 "OC(=O)COc1ccccc1C(=O)Nc2c(OCc3ccc(Cl)cc3)cccc2C(O)=O" 7HO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)Nc2c(cccc2OCc3ccc(cc3)Cl)C(=O)O)OCC(=O)O" 7HO SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)Nc2c(cccc2OCc3ccc(cc3)Cl)C(=O)O)OCC(=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 7HO "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-3-[(4-chlorophenyl)methoxy]benzoic acid" 7HO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(4-chlorophenyl)methoxy]-2-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]carbonylamino]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 7HO "Create component" 2016-10-28 RCSB 7HO "Initial release" 2016-11-30 RCSB #