data_X9I # _chem_comp.id X9I _chem_comp.name "4-{[(2-carbamoyl-4-nitrophenyl)amino]methyl}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-23 _chem_comp.pdbx_modified_date 2012-08-03 _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 315.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X9I _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 3R7I _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 X9I C1 C1 C 0 1 Y N N 94.878 80.552 -47.656 -4.299 0.495 0.009 C1 X9I 1 X9I N1 N1 N 1 1 N N N 96.173 80.116 -47.392 -5.773 0.625 0.022 N1 X9I 2 X9I O1 O1 O 0 1 N N N 96.483 79.541 -46.223 -6.287 1.729 0.049 O1 X9I 3 X9I C2 C2 C 0 1 Y N N 94.564 81.162 -48.912 -3.721 -0.756 -0.027 C2 X9I 4 X9I N2 N2 N 0 1 N N N 93.732 81.789 -51.632 -2.471 -3.321 0.019 N2 X9I 5 X9I O2 O2 O -1 1 N N N 97.147 80.260 -48.302 -6.473 -0.372 0.006 O2 X9I 6 X9I C3 C3 C 0 1 Y N N 93.242 81.613 -49.214 -2.330 -0.881 -0.040 C3 X9I 7 X9I N3 N3 N 0 1 N N N 90.934 81.880 -48.538 -0.146 0.162 -0.029 N3 X9I 8 X9I O3 O3 O 0 1 N N N 92.089 83.153 -50.704 -0.500 -2.320 -0.197 O3 X9I 9 X9I C4 C4 C 0 1 Y N N 92.167 81.460 -48.237 -1.530 0.272 -0.016 C4 X9I 10 X9I C5 C5 C 0 1 Y N N 92.517 80.836 -46.959 -2.131 1.524 0.020 C5 X9I 11 X9I C6 C6 C 0 1 Y N N 93.840 80.399 -46.689 -3.507 1.631 0.027 C6 X9I 12 X9I C7 C7 C 0 1 N N N 93.027 82.213 -50.556 -1.706 -2.216 -0.078 C7 X9I 13 X9I C8 C8 C 0 1 N N N 89.720 81.752 -47.727 0.686 1.359 0.119 C8 X9I 14 X9I C9 C9 C 0 1 Y N N 89.587 82.753 -46.618 2.141 0.969 0.071 C9 X9I 15 X9I C10 C10 C 0 1 Y N N 89.442 82.292 -45.282 2.806 0.938 -1.142 C10 X9I 16 X9I C11 C11 C 0 1 Y N N 89.303 83.215 -44.217 4.138 0.581 -1.192 C11 X9I 17 X9I C12 C12 C 0 1 Y N N 89.303 84.629 -44.462 4.814 0.252 -0.016 C12 X9I 18 X9I C13 C13 C 0 1 Y N N 89.452 85.092 -45.825 4.137 0.286 1.204 C13 X9I 19 X9I C14 C14 C 0 1 Y N N 89.592 84.158 -46.888 2.806 0.650 1.241 C14 X9I 20 X9I C15 C15 C 0 1 N N N 89.148 85.529 -43.308 6.240 -0.130 -0.063 C15 X9I 21 X9I O16 O16 O 0 1 N N N 89.024 85.041 -42.153 6.890 -0.447 1.074 O16 X9I 22 X9I O17 O17 O 0 1 N N N 89.145 86.758 -43.524 6.827 -0.159 -1.126 O17 X9I 23 X9I H2 H2 H 0 1 N N N 95.344 81.284 -49.649 -4.344 -1.638 -0.045 H2 X9I 24 X9I H1N2 H1N2 H 0 0 N N N 93.550 82.179 -52.534 -2.061 -4.200 -0.006 H1N2 X9I 25 X9I H2N2 H2N2 H 0 0 N N N 94.435 81.086 -51.524 -3.433 -3.238 0.114 H2N2 X9I 26 X9I HN3 HN3 H 0 1 N N N 91.040 82.868 -48.654 0.270 -0.708 -0.136 HN3 X9I 27 X9I H5 H5 H 0 1 N N N 91.753 80.706 -46.207 -1.520 2.415 0.039 H5 X9I 28 X9I H6 H6 H 0 1 N N N 94.065 79.943 -45.736 -3.969 2.607 0.051 H6 X9I 29 X9I H18 H18 H 0 1 N N N 88.857 81.880 -48.397 0.469 2.054 -0.692 H18 X9I 30 X9I H28 H28 H 0 1 N N N 89.727 80.750 -47.273 0.468 1.837 1.074 H28 X9I 31 X9I H10 H10 H 0 1 N N N 89.438 81.232 -45.077 2.281 1.192 -2.051 H10 X9I 32 X9I H11 H11 H 0 1 N N N 89.196 82.850 -43.206 4.656 0.557 -2.140 H11 X9I 33 X9I H13 H13 H 0 1 N N N 89.457 86.151 -46.036 4.654 0.033 2.118 H13 X9I 34 X9I H14 H14 H 0 1 N N N 89.703 84.510 -47.903 2.282 0.680 2.185 H14 X9I 35 X9I H131 H131 H 0 0 N N N 88.934 85.744 -41.520 7.822 -0.692 0.993 H131 X9I 36 # 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 X9I C1 N1 SING N N 1 X9I C1 C6 DOUB Y N 2 X9I N1 O1 DOUB N N 3 X9I C2 C1 SING Y N 4 X9I C2 H2 SING N N 5 X9I N2 C7 SING N N 6 X9I N2 H1N2 SING N N 7 X9I N2 H2N2 SING N N 8 X9I O2 N1 SING N N 9 X9I C3 C2 DOUB Y N 10 X9I C3 C4 SING Y N 11 X9I N3 C4 SING N N 12 X9I N3 C8 SING N N 13 X9I N3 HN3 SING N N 14 X9I O3 C7 DOUB N N 15 X9I C4 C5 DOUB Y N 16 X9I C5 C6 SING Y N 17 X9I C5 H5 SING N N 18 X9I C6 H6 SING N N 19 X9I C7 C3 SING N N 20 X9I C8 C9 SING N N 21 X9I C8 H18 SING N N 22 X9I C8 H28 SING N N 23 X9I C9 C10 SING Y N 24 X9I C10 C11 DOUB Y N 25 X9I C10 H10 SING N N 26 X9I C11 H11 SING N N 27 X9I C12 C11 SING Y N 28 X9I C12 C15 SING N N 29 X9I C13 C12 DOUB Y N 30 X9I C13 H13 SING N N 31 X9I C14 C9 DOUB Y N 32 X9I C14 C13 SING Y N 33 X9I C14 H14 SING N N 34 X9I C15 O16 SING N N 35 X9I O17 C15 DOUB N N 36 X9I O16 H131 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 X9I SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)CNc2ccc(cc2C(=O)N)[N+]([O-])=O" X9I SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1cc(ccc1NCc2ccc(cc2)C(O)=O)[N+]([O-])=O" X9I SMILES CACTVS 3.370 "NC(=O)c1cc(ccc1NCc2ccc(cc2)C(O)=O)[N+]([O-])=O" X9I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CNc2ccc(cc2C(=O)N)[N+](=O)[O-])C(=O)O" X9I SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CNc2ccc(cc2C(=O)N)[N+](=O)[O-])C(=O)O" X9I InChI InChI 1.03 "InChI=1S/C15H13N3O5/c16-14(19)12-7-11(18(22)23)5-6-13(12)17-8-9-1-3-10(4-2-9)15(20)21/h1-7,17H,8H2,(H2,16,19)(H,20,21)" X9I InChIKey InChI 1.03 CASBTGCUPQIBNJ-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 X9I "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(2-carbamoyl-4-nitrophenyl)amino]methyl}benzoic acid" X9I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[[(2-aminocarbonyl-4-nitro-phenyl)amino]methyl]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 X9I "Create component" 2011-03-23 RCSB X9I "Modify descriptor" 2011-06-04 RCSB #