data_0HV # _chem_comp.id 0HV _chem_comp.name "3-[(4-nitronaphthalen-1-yl)amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-19 _chem_comp.pdbx_modified_date 2012-03-23 _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 308.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0HV _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 4DBS _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 0HV C01 C01 C 0 1 Y N N 21.121 16.354 21.990 4.596 0.646 -0.586 C01 0HV 1 0HV C02 C02 C 0 1 Y N N 22.378 16.507 22.433 4.146 1.843 -1.105 C02 0HV 2 0HV C03 C03 C 0 1 Y N N 22.678 17.473 23.328 2.827 2.222 -0.938 C03 0HV 3 0HV C04 C04 C 0 1 Y N N 21.748 18.326 23.822 1.945 1.401 -0.246 C04 0HV 4 0HV C05 C05 C 0 1 Y N N 20.490 18.145 23.348 2.386 0.196 0.280 C05 0HV 5 0HV C06 C06 C 0 1 Y N N 20.155 17.178 22.449 3.717 -0.187 0.111 C06 0HV 6 0HV N07 N07 N 0 1 N N N 22.205 19.150 24.713 0.613 1.789 -0.080 N07 0HV 7 0HV C08 C08 C 0 1 Y N N 21.818 19.912 25.678 -0.405 0.841 -0.159 C08 0HV 8 0HV C09 C09 C 0 1 Y N N 20.546 20.334 25.809 -0.125 -0.447 -0.562 C09 0HV 9 0HV C10 C10 C 0 1 Y N N 20.143 21.159 26.793 -1.134 -1.403 -0.644 C10 0HV 10 0HV C11 C11 C 0 1 Y N N 20.979 21.629 27.739 -2.422 -1.093 -0.330 C11 0HV 11 0HV C12 C12 C 0 1 Y N N 22.275 21.220 27.638 -2.750 0.209 0.086 C12 0HV 12 0HV C13 C13 C 0 1 Y N N 22.687 20.381 26.629 -1.731 1.188 0.179 C13 0HV 13 0HV C14 C14 C 0 1 Y N N 23.199 21.633 28.542 -4.071 0.556 0.417 C14 0HV 14 0HV C15 C15 C 0 1 Y N N 24.488 21.268 28.505 -4.353 1.827 0.817 C15 0HV 15 0HV C16 C16 C 0 1 Y N N 24.893 20.452 27.524 -3.351 2.791 0.902 C16 0HV 16 0HV C17 C17 C 0 1 Y N N 23.998 20.029 26.617 -2.059 2.486 0.600 C17 0HV 17 0HV C18 C18 C 0 1 N N N 18.856 16.990 22.049 4.196 -1.469 0.669 C18 0HV 18 0HV O19 O19 O 0 1 N N N 18.431 15.857 21.895 5.482 -1.836 0.505 O19 0HV 19 0HV O20 O20 O 0 1 N N N 17.986 18.010 21.857 3.430 -2.191 1.274 O20 0HV 20 0HV N21 N21 N 1 1 N N N 20.482 22.444 28.576 -3.477 -2.128 -0.426 N21 0HV 21 0HV O22 O22 O 0 1 N N N 21.055 23.477 29.133 -4.583 -1.833 -0.842 O22 0HV 22 0HV O23 O23 O -1 1 N N N 19.248 22.403 29.035 -3.238 -3.274 -0.089 O23 0HV 23 0HV H1 H1 H 0 1 N N N 20.884 15.580 21.274 5.626 0.351 -0.722 H1 0HV 24 0HV H2 H2 H 0 1 N N N 23.157 15.852 22.071 4.827 2.485 -1.643 H2 0HV 25 0HV H3 H3 H 0 1 N N N 23.700 17.570 23.663 2.481 3.161 -1.346 H3 0HV 26 0HV H4 H4 H 0 1 N N N 19.711 18.804 23.703 1.702 -0.444 0.817 H4 0HV 27 0HV H5 H5 H 0 1 N N N 23.198 19.217 24.619 0.397 2.720 0.091 H5 0HV 28 0HV H6 H6 H 0 1 N N N 19.815 19.994 25.091 0.889 -0.719 -0.818 H6 0HV 29 0HV H7 H7 H 0 1 N N N 19.105 21.457 26.826 -0.891 -2.405 -0.963 H7 0HV 30 0HV H8 H8 H 0 1 N N N 22.878 22.292 29.335 -4.858 -0.181 0.355 H8 0HV 31 0HV H9 H9 H 0 1 N N N 25.184 21.624 29.250 -5.369 2.091 1.071 H9 0HV 32 0HV H10 H10 H 0 1 N N N 25.925 20.139 27.463 -3.602 3.792 1.221 H10 0HV 33 0HV H11 H11 H 0 1 N N N 24.341 19.371 25.833 -1.292 3.243 0.671 H11 0HV 34 0HV H12 H12 H 0 1 N N N 17.513 15.893 21.654 5.748 -2.683 0.887 H12 0HV 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 0HV O20 C18 DOUB N N 1 0HV O19 C18 SING N N 2 0HV C01 C02 DOUB Y N 3 0HV C01 C06 SING Y N 4 0HV C18 C06 SING N N 5 0HV C02 C03 SING Y N 6 0HV C06 C05 DOUB Y N 7 0HV C03 C04 DOUB Y N 8 0HV C05 C04 SING Y N 9 0HV C04 N07 SING N N 10 0HV N07 C08 SING N N 11 0HV C08 C09 DOUB Y N 12 0HV C08 C13 SING Y N 13 0HV C09 C10 SING Y N 14 0HV C17 C13 DOUB Y N 15 0HV C17 C16 SING Y N 16 0HV C13 C12 SING Y N 17 0HV C10 C11 DOUB Y N 18 0HV C16 C15 DOUB Y N 19 0HV C12 C11 SING Y N 20 0HV C12 C14 DOUB Y N 21 0HV C11 N21 SING N N 22 0HV C15 C14 SING Y N 23 0HV N21 O23 SING N N 24 0HV N21 O22 DOUB N N 25 0HV C01 H1 SING N N 26 0HV C02 H2 SING N N 27 0HV C03 H3 SING N N 28 0HV C05 H4 SING N N 29 0HV N07 H5 SING N N 30 0HV C09 H6 SING N N 31 0HV C10 H7 SING N N 32 0HV C14 H8 SING N N 33 0HV C15 H9 SING N N 34 0HV C16 H10 SING N N 35 0HV C17 H11 SING N N 36 0HV O19 H12 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 0HV SMILES ACDLabs 12.01 "[O-][N+](=O)c1c3c(c(cc1)Nc2cc(ccc2)C(=O)O)cccc3" 0HV InChI InChI 1.03 "InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)" 0HV InChIKey InChI 1.03 ZLIDMWNTWSBTSM-UHFFFAOYSA-N 0HV SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1cccc(Nc2ccc(c3ccccc23)[N+]([O-])=O)c1" 0HV SMILES CACTVS 3.370 "OC(=O)c1cccc(Nc2ccc(c3ccccc23)[N+]([O-])=O)c1" 0HV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(ccc2[N+](=O)[O-])Nc3cccc(c3)C(=O)O" 0HV SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(ccc2[N+](=O)[O-])Nc3cccc(c3)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 0HV "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(4-nitronaphthalen-1-yl)amino]benzoic acid" 0HV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(4-nitronaphthalen-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 0HV "Create component" 2012-01-19 RCSB 0HV "Modify charge" 2012-01-24 RCSB #