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 
# 
