data_Z02
# 
_chem_comp.id                                    Z02 
_chem_comp.name                                  "5-nitro-2-[(pyridin-2-ylmethyl)amino]benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-24 
_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                        272.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Z02 
_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        3R7V 
_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 
Z02 N01  N01  N 1  1 N N N -94.974 -44.401 -82.099 4.664  -0.744 -0.006 N01  Z02 1  
Z02 N02  N02  N 0  1 N N N -93.066 -45.849 -86.506 1.505  3.316  -0.112 N02  Z02 2  
Z02 N03  N03  N 0  1 N N N -90.075 -46.330 -83.646 -0.943 -0.079 0.035  N03  Z02 3  
Z02 N04  N04  N 0  1 Y N N -87.667 -47.113 -80.868 -3.854 -0.627 1.120  N04  Z02 4  
Z02 C05  C05  C 0  1 Y N N -93.620 -45.362 -83.785 2.663  0.710  0.005  C05  Z02 5  
Z02 C06  C06  C 0  1 Y N N -92.352 -45.870 -84.215 1.277  0.885  0.015  C06  Z02 6  
Z02 C07  C07  C 0  1 Y N N -91.240 -45.871 -83.281 0.437  -0.239 0.024  C07  Z02 7  
Z02 C08  C08  C 0  1 Y N N -91.453 -45.357 -81.948 0.992  -1.512 0.024  C08  Z02 8  
Z02 C09  C09  C 0  1 Y N N -92.723 -44.859 -81.550 2.363  -1.668 0.014  C09  Z02 9  
Z02 C10  C10  C 0  1 Y N N -93.818 -44.856 -82.462 3.195  -0.561 0.005  C10  Z02 10 
Z02 C11  C11  C 0  1 N N N -92.235 -46.339 -85.522 0.701  2.243  0.016  C11  Z02 11 
Z02 C12  C12  C 0  1 N N N -88.807 -46.139 -82.857 -1.817 -1.249 -0.078 C12  Z02 12 
Z02 C13  C13  C 0  1 Y N N -88.504 -47.325 -81.947 -3.257 -0.806 -0.042 C13  Z02 13 
Z02 C14  C14  C 0  1 Y N N -87.393 -48.184 -80.044 -5.112 -0.240 1.201  C14  Z02 14 
Z02 C15  C15  C 0  1 Y N N -87.926 -49.478 -80.249 -5.855 -0.008 0.059  C15  Z02 15 
Z02 C16  C16  C 0  1 Y N N -88.779 -49.667 -81.359 -5.261 -0.186 -1.182 C16  Z02 16 
Z02 C17  C17  C 0  1 Y N N -89.079 -48.587 -82.227 -3.937 -0.593 -1.226 C17  Z02 17 
Z02 O18  O18  O 0  1 N N N -91.408 -47.164 -85.827 -0.500 2.393  0.133  O18  Z02 18 
Z02 O19  O19  O -1 1 N N N -95.955 -44.219 -82.982 5.399  0.228  -0.014 O19  Z02 19 
Z02 O20  O20  O 0  1 N N N -95.205 -44.108 -80.836 5.138  -1.866 -0.001 O20  Z02 20 
Z02 HN02 HN02 H 0  0 N N N -92.976 -46.177 -87.446 2.464  3.196  -0.205 HN02 Z02 21 
Z02 HN0A HN0A H 0  0 N N N -93.760 -45.165 -86.280 1.127  4.209  -0.112 HN0A Z02 22 
Z02 HN03 HN03 H 0  0 N N N -90.196 -47.321 -83.701 -1.328 0.808  0.117  HN03 Z02 23 
Z02 H05  H05  H 0  1 N N N -94.448 -45.361 -84.478 3.317  1.570  -0.006 H05  Z02 24 
Z02 H08  H08  H 0  1 N N N -90.635 -45.351 -81.243 0.350  -2.381 0.032  H08  Z02 25 
Z02 H09  H09  H 0  1 N N N -92.859 -44.480 -80.548 2.790  -2.661 0.014  H09  Z02 26 
Z02 H12  H12  H 0  1 N N N -87.972 -46.018 -83.563 -1.618 -1.761 -1.020 H12  Z02 27 
Z02 H12A H12A H 0  0 N N N -88.916 -45.239 -82.233 -1.624 -1.928 0.752  H12A Z02 28 
Z02 H14  H14  H 0  1 N N N -86.738 -48.027 -79.199 -5.568 -0.104 2.170  H14  Z02 29 
Z02 H15  H15  H 0  1 N N N -87.689 -50.293 -79.581 -6.885 0.308  0.131  H15  Z02 30 
Z02 H16  H16  H 0  1 N N N -89.206 -50.641 -81.548 -5.817 -0.012 -2.091 H16  Z02 31 
Z02 H17  H17  H 0  1 N N N -89.729 -48.724 -83.079 -3.442 -0.742 -2.175 H17  Z02 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 
Z02 N01 C10  SING N N 1  
Z02 N01 O19  SING N N 2  
Z02 N01 O20  DOUB N N 3  
Z02 N02 C11  SING N N 4  
Z02 N02 HN02 SING N N 5  
Z02 N02 HN0A SING N N 6  
Z02 N03 C07  SING N N 7  
Z02 N03 C12  SING N N 8  
Z02 N03 HN03 SING N N 9  
Z02 N04 C13  DOUB Y N 10 
Z02 N04 C14  SING Y N 11 
Z02 C05 C06  DOUB Y N 12 
Z02 C05 C10  SING Y N 13 
Z02 C05 H05  SING N N 14 
Z02 C06 C07  SING Y N 15 
Z02 C06 C11  SING N N 16 
Z02 C07 C08  DOUB Y N 17 
Z02 C08 C09  SING Y N 18 
Z02 C08 H08  SING N N 19 
Z02 C09 C10  DOUB Y N 20 
Z02 C09 H09  SING N N 21 
Z02 C11 O18  DOUB N N 22 
Z02 C12 C13  SING N N 23 
Z02 C12 H12  SING N N 24 
Z02 C12 H12A SING N N 25 
Z02 C13 C17  SING Y N 26 
Z02 C14 C15  DOUB Y N 27 
Z02 C14 H14  SING N N 28 
Z02 C15 C16  SING Y N 29 
Z02 C15 H15  SING N N 30 
Z02 C16 C17  DOUB Y N 31 
Z02 C16 H16  SING N N 32 
Z02 C17 H17  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 
Z02 SMILES           ACDLabs              12.01 "[O-][N+](=O)c2ccc(NCc1ncccc1)c(C(=O)N)c2"                                                             
Z02 SMILES_CANONICAL CACTVS               3.370 "NC(=O)c1cc(ccc1NCc2ccccn2)[N+]([O-])=O"                                                               
Z02 SMILES           CACTVS               3.370 "NC(=O)c1cc(ccc1NCc2ccccn2)[N+]([O-])=O"                                                               
Z02 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]"                                                             
Z02 SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]"                                                             
Z02 InChI            InChI                1.03  "InChI=1S/C13H12N4O3/c14-13(18)11-7-10(17(19)20)4-5-12(11)16-8-9-3-1-2-6-15-9/h1-7,16H,8H2,(H2,14,18)" 
Z02 InChIKey         InChI                1.03  WHRVUTPLBUMBMW-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 
Z02 "SYSTEMATIC NAME" ACDLabs              12.01 "5-nitro-2-[(pyridin-2-ylmethyl)amino]benzamide" 
Z02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-nitro-2-(pyridin-2-ylmethylamino)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 
Z02 "Create component"  2011-03-24 RCSB 
Z02 "Modify descriptor" 2011-06-04 RCSB 
# 
