data_BNY
# 
_chem_comp.id                                    BNY 
_chem_comp.name                                  "2-[(2-methyl-3-nitrophenyl)amino]benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 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                     2017-08-17 
_chem_comp.pdbx_modified_date                    2018-03-16 
_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                        272.256 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BNY 
_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        6AP7 
_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 
BNY O1  O1  O 0 1 N N N -12.423 -45.336 -31.655 -0.945 -1.912 0.532  O1  BNY 1  
BNY C2  C1  C 0 1 Y N N -13.646 -39.929 -32.145 0.407  0.419  0.082  C2  BNY 2  
BNY C4  C2  C 0 1 Y N N -15.461 -41.964 -33.462 -2.525 1.957  0.569  C4  BNY 3  
BNY C5  C3  C 0 1 Y N N -16.094 -42.974 -34.114 -3.821 2.119  0.125  C5  BNY 4  
BNY C6  C4  C 0 1 Y N N -15.727 -44.285 -33.979 -4.549 1.031  -0.329 C6  BNY 5  
BNY C7  C5  C 0 1 Y N N -14.604 -44.585 -33.199 -3.987 -0.227 -0.342 C7  BNY 6  
BNY C11 C6  C 0 1 Y N N -14.307 -37.843 -33.210 1.167  0.339  -2.192 C11 BNY 7  
BNY C13 C7  C 0 1 Y N N -13.526 -37.833 -30.914 2.743  0.156  -0.395 C13 BNY 8  
BNY O3  O2  O 0 1 N N N -12.235 -37.351 -28.890 4.375  -0.677 1.061  O3  BNY 9  
BNY N1  N1  N 0 1 N N N -13.239 -37.026 -29.781 4.138  -0.005 0.073  N1  BNY 10 
BNY O2  O3  O 0 1 N N N -13.915 -35.846 -29.548 5.049  0.534  -0.529 O2  BNY 11 
BNY C1  C8  C 0 1 Y N N -13.373 -39.227 -30.945 1.716  0.267  0.522  C1  BNY 12 
BNY C   C9  C 0 1 N N N -12.855 -40.051 -29.764 2.015  0.226  1.998  C   BNY 13 
BNY C12 C10 C 0 1 Y N N -14.000 -37.157 -32.035 2.470  0.194  -1.750 C12 BNY 14 
BNY C10 C11 C 0 1 Y N N -14.136 -39.225 -33.244 0.136  0.451  -1.281 C10 BNY 15 
BNY N   N2  N 0 1 N N N -13.567 -41.290 -32.103 -0.634 0.532  1.006  N   BNY 16 
BNY C3  C12 C 0 1 Y N N -14.307 -42.244 -32.702 -1.940 0.697  0.564  C3  BNY 17 
BNY C8  C13 C 0 1 Y N N -13.892 -43.583 -32.560 -2.675 -0.408 0.105  C8  BNY 18 
BNY C9  C14 C 0 1 N N N -12.711 -44.052 -31.717 -2.068 -1.750 0.095  C9  BNY 19 
BNY O   O4  O 0 1 N N N -12.082 -43.187 -31.126 -2.757 -2.798 -0.398 O   BNY 20 
BNY H1  H1  H 0 1 N N N -15.839 -40.954 -33.525 -1.963 2.811  0.917  H1  BNY 21 
BNY H2  H2  H 0 1 N N N -16.921 -42.732 -34.765 -4.272 3.101  0.131  H2  BNY 22 
BNY H3  H3  H 0 1 N N N -16.290 -45.070 -34.463 -5.563 1.169  -0.674 H3  BNY 23 
BNY H4  H4  H 0 1 N N N -14.288 -45.612 -33.094 -4.559 -1.071 -0.696 H4  BNY 24 
BNY H5  H5  H 0 1 N N N -14.671 -37.312 -34.078 0.957  0.369  -3.251 H5  BNY 25 
BNY H6  H6  H 0 1 N N N -11.757 -40.108 -29.809 2.057  -0.812 2.332  H6  BNY 26 
BNY H7  H7  H 0 1 N N N -13.158 -39.572 -28.822 2.974  0.707  2.188  H7  BNY 27 
BNY H8  H8  H 0 1 N N N -13.277 -41.066 -29.812 1.231  0.751  2.543  H8  BNY 28 
BNY H9  H9  H 0 1 N N N -14.132 -36.086 -31.994 3.275  0.111  -2.465 H9  BNY 29 
BNY H10 H10 H 0 1 N N N -14.389 -39.765 -34.144 -0.881 0.564  -1.626 H10 BNY 30 
BNY H11 H11 H 0 1 N N N -12.830 -41.642 -31.526 -0.444 0.495  1.957  H11 BNY 31 
BNY H12 H12 H 0 1 N N N -11.376 -43.589 -30.633 -2.316 -3.659 -0.384 H12 BNY 32 
# 
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 
BNY C5  C6  DOUB Y N 1  
BNY C5  C4  SING Y N 2  
BNY C6  C7  SING Y N 3  
BNY C4  C3  DOUB Y N 4  
BNY C10 C11 DOUB Y N 5  
BNY C10 C2  SING Y N 6  
BNY C11 C12 SING Y N 7  
BNY C7  C8  DOUB Y N 8  
BNY C3  C8  SING Y N 9  
BNY C3  N   SING N N 10 
BNY C8  C9  SING N N 11 
BNY C2  N   SING N N 12 
BNY C2  C1  DOUB Y N 13 
BNY C12 C13 DOUB Y N 14 
BNY C9  O1  DOUB N N 15 
BNY C9  O   SING N N 16 
BNY C1  C13 SING Y N 17 
BNY C1  C   SING N N 18 
BNY C13 N1  SING N N 19 
BNY N1  O2  DOUB N N 20 
BNY N1  O3  DOUB N N 21 
BNY C4  H1  SING N N 22 
BNY C5  H2  SING N N 23 
BNY C6  H3  SING N N 24 
BNY C7  H4  SING N N 25 
BNY C11 H5  SING N N 26 
BNY C   H6  SING N N 27 
BNY C   H7  SING N N 28 
BNY C   H8  SING N N 29 
BNY C12 H9  SING N N 30 
BNY C10 H10 SING N N 31 
BNY N   H11 SING N N 32 
BNY O   H12 SING N N 33 
# 
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 
BNY SMILES           ACDLabs              12.01 "O=C(c2ccccc2Nc1c(c(N(=O)=O)ccc1)C)O"                                                                 
BNY InChI            InChI                1.03  "InChI=1S/C14H12N2O4/c1-9-11(7-4-8-13(9)16(19)20)15-12-6-3-2-5-10(12)14(17)18/h2-8,15H,1H3,(H,17,18)" 
BNY InChIKey         InChI                1.03  HDSHJLYBOCCRCF-UHFFFAOYSA-N                                                                           
BNY SMILES_CANONICAL CACTVS               3.385 "Cc1c(Nc2ccccc2C(O)=O)cccc1[N](=O)=O"                                                                 
BNY SMILES           CACTVS               3.385 "Cc1c(Nc2ccccc2C(O)=O)cccc1[N](=O)=O"                                                                 
BNY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1N(=O)=O)Nc2ccccc2C(=O)O"                                                                   
BNY SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1N(=O)=O)Nc2ccccc2C(=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 
BNY "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(2-methyl-3-nitrophenyl)amino]benzoic acid"  
BNY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(2-methyl-3-nitro-phenyl)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 
BNY "Create component" 2017-08-17 RCSB 
BNY "Initial release"  2018-03-21 RCSB 
# 
