data_968 # _chem_comp.id 968 _chem_comp.name "2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H13 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "COMPOUND 8B" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-17 _chem_comp.pdbx_modified_date 2021-03-01 _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 351.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 968 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ONZ _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 968 O21 O21 O 0 1 N N N 35.866 29.895 23.296 -2.788 2.750 0.296 O21 968 1 968 C20 C20 C 0 1 N N N 34.971 29.078 23.507 -2.030 1.639 0.351 C20 968 2 968 O22 O22 O 0 1 N N N 33.916 29.371 24.334 -2.264 0.786 1.181 O22 968 3 968 C18 C18 C 0 1 N N N 34.895 27.660 22.873 -0.902 1.458 -0.607 C18 968 4 968 O23 O23 O 0 1 N N N 34.407 26.803 23.691 -0.668 2.312 -1.438 O23 968 5 968 N17 N17 N 0 1 N N N 34.208 27.437 21.597 -0.144 0.345 -0.552 N17 968 6 968 C19 C19 C 0 1 Y N N 34.139 26.078 20.995 0.908 0.176 -1.448 C19 968 7 968 C24 C24 C 0 1 Y N N 32.849 25.686 20.365 2.207 0.483 -1.065 C24 968 8 968 C25 C25 C 0 1 Y N N 32.614 24.407 19.735 3.249 0.315 -1.954 C25 968 9 968 C26 C26 C 0 1 Y N N 33.661 23.422 19.689 3.009 -0.160 -3.233 C26 968 10 968 C27 C27 C 0 1 Y N N 34.930 23.719 20.269 1.727 -0.471 -3.632 C27 968 11 968 C28 C28 C 0 1 Y N N 35.223 25.033 20.935 0.663 -0.312 -2.741 C28 968 12 968 C33 C33 C 0 1 N N N 36.622 25.150 21.482 -0.710 -0.642 -3.160 C33 968 13 968 O34 O34 O 0 1 N N N 37.094 24.066 22.194 -1.646 -0.398 -2.424 O34 968 14 968 O35 O35 O 0 1 N N N 37.297 26.132 21.332 -0.929 -1.214 -4.360 O35 968 15 968 C13 C13 C 0 1 Y N N 33.607 28.567 20.916 -0.413 -0.636 0.401 C13 968 16 968 C12 C12 C 0 1 Y N N 32.310 29.075 21.340 -1.188 -1.728 0.075 C12 968 17 968 C11 C11 C 0 1 Y N N 31.659 30.205 20.694 -1.462 -2.713 1.020 C11 968 18 968 C10 C10 C 0 1 Y N N 32.291 30.874 19.582 -0.974 -2.626 2.288 C10 968 19 968 C3 C3 C 0 1 Y N N 33.596 30.393 19.121 -0.180 -1.528 2.661 C3 968 20 968 C2 C2 C 0 1 Y N N 34.240 31.048 18.000 0.335 -1.413 3.965 C2 968 21 968 C1 C1 C 0 1 Y N N 35.550 30.587 17.515 1.100 -0.338 4.295 C1 968 22 968 C6 C6 C 0 1 Y N N 36.202 29.479 18.157 1.382 0.658 3.356 C6 968 23 968 O36 O36 O 0 1 N N N 37.452 29.026 17.712 2.149 1.720 3.716 O36 968 24 968 C5 C5 C 0 1 Y N N 35.562 28.825 19.268 0.893 0.579 2.083 C5 968 25 968 C4 C4 C 0 1 Y N N 34.258 29.251 19.780 0.105 -0.519 1.709 C4 968 26 968 H21 H21 H 0 1 N N N 36.596 29.692 22.723 -3.519 2.868 0.918 H21 968 27 968 H24 H24 H 0 1 N N N 32.005 26.396 20.365 2.402 0.855 -0.069 H24 968 28 968 H25 H25 H 0 1 N N N 31.631 24.182 19.287 4.257 0.556 -1.651 H25 968 29 968 H26 H26 H 0 1 N N N 33.491 22.443 19.211 3.832 -0.289 -3.921 H26 968 30 968 H27 H27 H 0 1 N N N 35.692 22.925 20.202 1.546 -0.842 -4.630 H27 968 31 968 H35 H35 H 0 1 N N N 38.179 26.206 21.677 -1.830 -1.431 -4.636 H35 968 32 968 H12 H12 H 0 1 N N N 31.800 28.584 22.185 -1.586 -1.822 -0.923 H12 968 33 968 H11 H11 H 0 1 N N N 30.677 30.558 21.051 -2.071 -3.560 0.742 H11 968 34 968 H10 H10 H 0 1 N N N 31.790 31.729 19.098 -1.197 -3.400 3.007 H10 968 35 968 H2 H2 H 0 1 N N N 33.732 31.899 17.515 0.125 -2.176 4.700 H2 968 36 968 H1 H1 H 0 1 N N N 36.048 31.077 16.662 1.494 -0.253 5.297 H1 968 37 968 H36 H36 H 0 1 N N N 37.883 28.294 18.136 3.067 1.479 3.530 H36 968 38 968 H5 H5 H 0 1 N N N 36.084 27.975 19.739 1.114 1.357 1.367 H5 968 39 # # 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 968 O21 C20 SING N N 1 968 O21 H21 SING N N 2 968 C20 O22 DOUB N N 3 968 C20 C18 SING N N 4 968 C18 O23 DOUB N N 5 968 C18 N17 SING N N 6 968 N17 C19 SING N N 7 968 N17 C13 SING N N 8 968 C19 C24 DOUB Y N 9 968 C19 C28 SING Y N 10 968 C24 C25 SING Y N 11 968 C24 H24 SING N N 12 968 C25 C26 DOUB Y N 13 968 C25 H25 SING N N 14 968 C26 C27 SING Y N 15 968 C26 H26 SING N N 16 968 C27 C28 DOUB Y N 17 968 C27 H27 SING N N 18 968 C28 C33 SING N N 19 968 C33 O34 DOUB N N 20 968 C33 O35 SING N N 21 968 O35 H35 SING N N 22 968 C13 C12 DOUB Y N 23 968 C13 C4 SING Y N 24 968 C12 C11 SING Y N 25 968 C12 H12 SING N N 26 968 C11 C10 DOUB Y N 27 968 C11 H11 SING N N 28 968 C10 C3 SING Y N 29 968 C10 H10 SING N N 30 968 C3 C2 DOUB Y N 31 968 C3 C4 SING Y N 32 968 C2 C1 SING Y N 33 968 C2 H2 SING N N 34 968 C1 C6 DOUB Y N 35 968 C1 H1 SING N N 36 968 C6 O36 SING N N 37 968 C6 C5 SING Y N 38 968 O36 H36 SING N N 39 968 C5 C4 DOUB Y N 40 968 C5 H5 SING N N 41 # # 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 968 SMILES ACDLabs 10.04 "O=C(O)c1ccccc1N(c2c3c(ccc2)ccc(O)c3)C(=O)C(=O)O" 968 SMILES_CANONICAL CACTVS 3.341 "Oc1ccc2cccc(N(C(=O)C(O)=O)c3ccccc3C(O)=O)c2c1" 968 SMILES CACTVS 3.341 "Oc1ccc2cccc(N(C(=O)C(O)=O)c3ccccc3C(O)=O)c2c1" 968 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)O)N(c2cccc3c2cc(cc3)O)C(=O)C(=O)O" 968 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)O)N(c2cccc3c2cc(cc3)O)C(=O)C(=O)O" 968 InChI InChI 1.03 "InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)" 968 InChIKey InChI 1.03 IGOULVZYQKJJKC-UHFFFAOYSA-N # # 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 968 "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(carboxycarbonyl)(7-hydroxynaphthalen-1-yl)amino]benzoic acid" 968 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[carboxycarbonyl-(7-hydroxynaphthalen-1-yl)amino]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 968 "Create component" 2003-03-17 RCSB 968 "Modify descriptor" 2011-06-04 RCSB 968 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 968 _pdbx_chem_comp_synonyms.name "COMPOUND 8B" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##