data_NBI
# 
_chem_comp.id                                    NBI 
_chem_comp.name                                  2-nitro-N-phenylbenzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-02-15 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        242.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NBI 
_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        3AE3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
NBI C1  C1  C 0  1 Y N N -24.117 -26.400 60.050 -2.368 0.345  0.084  C1  NBI 1  
NBI N1  N1  N 0  1 N N N -21.497 -24.330 61.815 0.928  -0.911 0.382  N1  NBI 2  
NBI O1  O1  O 0  1 N N N -21.274 -26.332 60.844 0.301  0.459  -1.250 O1  NBI 3  
NBI C2  C2  C 0  1 Y N N -23.480 -25.487 61.043 -1.443 -0.667 -0.177 C2  NBI 4  
NBI N2  N2  N 1  1 N N N -23.349 -27.240 59.235 -1.925 1.755  0.154  N2  NBI 5  
NBI O2  O2  O -1 1 N N N -23.303 -28.438 59.463 -2.747 2.647  0.261  O2  NBI 6  
NBI C3  C3  C 0  1 Y N N -24.302 -24.676 61.824 -1.870 -1.995 -0.241 C3  NBI 7  
NBI O3  O3  O 0  1 N N N -22.723 -26.775 58.298 -0.738 2.024  0.104  O3  NBI 8  
NBI C4  C4  C 0  1 Y N N -25.685 -24.726 61.672 -3.201 -2.299 -0.046 C4  NBI 9  
NBI C5  C5  C 0  1 Y N N -26.279 -25.580 60.743 -4.113 -1.291 0.212  C5  NBI 10 
NBI C6  C6  C 0  1 Y N N -25.505 -26.412 59.936 -3.698 0.028  0.271  C6  NBI 11 
NBI C7  C7  C 0  1 N N N -21.989 -25.417 61.223 -0.018 -0.335 -0.386 C7  NBI 12 
NBI C8  C8  C 0  1 Y N N -20.203 -23.969 61.698 2.266  -0.528 0.249  C8  NBI 13 
NBI C9  C9  C 0  1 Y N N -19.833 -23.036 60.730 3.082  -0.445 1.370  C9  NBI 14 
NBI C10 C10 C 0  1 Y N N -18.497 -22.657 60.609 4.403  -0.066 1.234  C10 NBI 15 
NBI C11 C11 C 0  1 Y N N -17.540 -23.208 61.460 4.914  0.231  -0.016 C11 NBI 16 
NBI C12 C12 C 0  1 Y N N -17.910 -24.140 62.431 4.104  0.150  -1.134 C12 NBI 17 
NBI C13 C13 C 0  1 Y N N -19.245 -24.520 62.552 2.784  -0.234 -1.006 C13 NBI 18 
NBI HN1 HN1 H 0  1 N N N -22.109 -23.762 62.365 0.680  -1.592 1.028  HN1 NBI 19 
NBI H3  H3  H 0  1 N N N -23.864 -24.006 62.550 -1.159 -2.783 -0.443 H3  NBI 20 
NBI H4  H4  H 0  1 N N N -26.309 -24.092 62.284 -3.532 -3.326 -0.095 H4  NBI 21 
NBI H5  H5  H 0  1 N N N -27.355 -25.597 60.648 -5.155 -1.534 0.364  H5  NBI 22 
NBI H6  H6  H 0  1 N N N -25.982 -27.067 59.222 -4.415 0.810  0.474  H6  NBI 23 
NBI H9  H9  H 0  1 N N N -20.579 -22.609 60.076 2.683  -0.676 2.346  H9  NBI 24 
NBI H10 H10 H 0  1 N N N -18.204 -21.938 59.858 5.037  -0.002 2.106  H10 NBI 25 
NBI H11 H11 H 0  1 N N N -16.506 -22.912 61.367 5.947  0.528  -0.119 H11 NBI 26 
NBI H12 H12 H 0  1 N N N -17.164 -24.565 63.086 4.506  0.383  -2.109 H12 NBI 27 
NBI H13 H13 H 0  1 N N N -19.538 -25.238 63.304 2.154  -0.302 -1.881 H13 NBI 28 
# 
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 
NBI C1  C2  DOUB Y N 1  
NBI C1  N2  SING N N 2  
NBI C1  C6  SING Y N 3  
NBI N1  C7  SING N N 4  
NBI N1  C8  SING N N 5  
NBI O1  C7  DOUB N N 6  
NBI C2  C3  SING Y N 7  
NBI C2  C7  SING N N 8  
NBI N2  O2  SING N N 9  
NBI N2  O3  DOUB N N 10 
NBI C3  C4  DOUB Y N 11 
NBI C4  C5  SING Y N 12 
NBI C5  C6  DOUB Y N 13 
NBI C8  C9  DOUB Y N 14 
NBI C8  C13 SING Y N 15 
NBI C9  C10 SING Y N 16 
NBI C10 C11 DOUB Y N 17 
NBI C11 C12 SING Y N 18 
NBI C12 C13 DOUB Y N 19 
NBI N1  HN1 SING N N 20 
NBI C3  H3  SING N N 21 
NBI C4  H4  SING N N 22 
NBI C5  H5  SING N N 23 
NBI C6  H6  SING N N 24 
NBI C9  H9  SING N N 25 
NBI C10 H10 SING N N 26 
NBI C11 H11 SING N N 27 
NBI C12 H12 SING N N 28 
NBI C13 H13 SING N N 29 
# 
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 
NBI SMILES_CANONICAL CACTVS               3.352 "[O-][N+](=O)c1ccccc1C(=O)Nc2ccccc2"                                                      
NBI SMILES           CACTVS               3.352 "[O-][N+](=O)c1ccccc1C(=O)Nc2ccccc2"                                                      
NBI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)NC(=O)c2ccccc2[N+](=O)[O-]"                                                    
NBI SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)NC(=O)c2ccccc2[N+](=O)[O-]"                                                    
NBI InChI            InChI                1.03  "InChI=1S/C13H10N2O3/c16-13(14-10-6-2-1-3-7-10)11-8-4-5-9-12(11)15(17)18/h1-9H,(H,14,16)" 
NBI InChIKey         InChI                1.03  RNFCQIOHQPIUOI-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 
NBI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 2-nitro-N-phenyl-benzamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NBI "Create component"     2010-02-15 PDBJ 
NBI "Modify aromatic_flag" 2011-06-04 RCSB 
NBI "Modify descriptor"    2011-06-04 RCSB 
# 
