data_ZNP
# 
_chem_comp.id                                    ZNP 
_chem_comp.name                                  "(2R)-2-benzyl-3-nitropropanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-06 
_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                        208.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZNP 
_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        3FOR 
_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 
ZNP CAF  CAF  C 0  1 Y N N 9.820  37.671 -2.964 -2.239 -0.171 1.178  CAF  ZNP 1  
ZNP CAG  CAG  C 0  1 Y N N 9.326  36.650 -2.160 -3.433 -0.826 0.943  CAG  ZNP 2  
ZNP CAH  CAH  C 0  1 Y N N 9.048  36.893 -0.820 -4.091 -0.652 -0.261 CAH  ZNP 3  
ZNP CAI  CAI  C 0  1 Y N N 9.264  38.157 -0.283 -3.553 0.176  -1.229 CAI  ZNP 4  
ZNP CAJ  CAJ  C 0  1 Y N N 9.757  39.179 -1.087 -2.359 0.831  -0.993 CAJ  ZNP 5  
ZNP CAE  CAE  C 0  1 Y N N 10.035 38.935 -2.427 -1.701 0.656  0.210  CAE  ZNP 6  
ZNP CAD  CAD  C 0  1 N N N 10.579 40.060 -3.309 -0.399 1.370  0.468  CAD  ZNP 7  
ZNP CAB  CAB  C 0  1 N N R 9.535  40.544 -4.317 0.752  0.563  -0.136 CAB  ZNP 8  
ZNP CAA  CAA  C 0  1 N N N 10.055 40.294 -5.734 0.882  -0.771 0.603  CAA  ZNP 9  
ZNP NAK  NAK  N 1  1 N N N 10.181 38.846 -5.949 1.905  -1.593 -0.050 NAK  ZNP 10 
ZNP OAN  OAN  O -1 1 N N N 9.064  38.003 -5.705 2.734  -2.180 0.621  OAN  ZNP 11 
ZNP OAM  OAM  O 0  1 N N N 11.413 38.291 -6.392 1.925  -1.689 -1.264 OAM  ZNP 12 
ZNP CAC  CAC  C 0  1 N N N 9.273  42.039 -4.123 2.036  1.340  0.001  CAC  ZNP 13 
ZNP OAO  OAO  O 0  1 N N N 9.005  42.496 -3.013 2.232  2.019  0.987  OAO  ZNP 14 
ZNP NAL  NAL  N 0  1 N N N 9.352  42.775 -5.229 2.967  1.281  -0.972 NAL  ZNP 15 
ZNP HAF  HAF  H 0  1 N N N 10.037 37.482 -4.005 -1.727 -0.303 2.121  HAF  ZNP 16 
ZNP HAG  HAG  H 0  1 N N N 9.158  35.668 -2.577 -3.853 -1.472 1.699  HAG  ZNP 17 
ZNP HAH  HAH  H 0  1 N N N 8.664  36.100 -0.196 -5.024 -1.164 -0.445 HAH  ZNP 18 
ZNP HAI  HAI  H 0  1 N N N 9.049  38.345 0.758  -4.067 0.311  -2.169 HAI  ZNP 19 
ZNP HAJ  HAJ  H 0  1 N N N 9.924  40.161 -0.671 -1.939 1.478  -1.749 HAJ  ZNP 20 
ZNP HAD  HAD  H 0  1 N N N 10.868 40.905 -2.666 -0.430 2.358  0.009  HAD  ZNP 21 
ZNP HADA HADA H 0  0 N N N 11.443 39.672 -3.868 -0.247 1.473  1.542  HADA ZNP 22 
ZNP HAB  HAB  H 0  1 N N N 8.595  39.995 -4.162 0.552  0.376  -1.191 HAB  ZNP 23 
ZNP HAA  HAA  H 0  1 N N N 9.351  40.716 -6.466 1.171  -0.586 1.638  HAA  ZNP 24 
ZNP HAAA HAAA H 0  0 N N N 11.036 40.775 -5.860 -0.074 -1.293 0.579  HAAA ZNP 25 
ZNP HNAL HNAL H 0  0 N N N 9.578  42.190 -6.008 2.810  0.739  -1.761 HNAL ZNP 26 
ZNP HNAA HNAA H 0  0 N N N 9.207  43.763 -5.275 3.793  1.782  -0.884 HNAA ZNP 27 
# 
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 
ZNP CAF CAG  DOUB Y N 1  
ZNP CAF CAE  SING Y N 2  
ZNP CAG CAH  SING Y N 3  
ZNP CAH CAI  DOUB Y N 4  
ZNP CAI CAJ  SING Y N 5  
ZNP CAJ CAE  DOUB Y N 6  
ZNP CAE CAD  SING N N 7  
ZNP CAD CAB  SING N N 8  
ZNP CAB CAA  SING N N 9  
ZNP CAB CAC  SING N N 10 
ZNP CAA NAK  SING N N 11 
ZNP NAK OAN  SING N N 12 
ZNP NAK OAM  DOUB N N 13 
ZNP CAC OAO  DOUB N N 14 
ZNP CAC NAL  SING N N 15 
ZNP CAF HAF  SING N N 16 
ZNP CAG HAG  SING N N 17 
ZNP CAH HAH  SING N N 18 
ZNP CAI HAI  SING N N 19 
ZNP CAJ HAJ  SING N N 20 
ZNP CAD HAD  SING N N 21 
ZNP CAD HADA SING N N 22 
ZNP CAB HAB  SING N N 23 
ZNP CAA HAA  SING N N 24 
ZNP CAA HAAA SING N N 25 
ZNP NAL HNAL SING N N 26 
ZNP NAL HNAA SING N N 27 
# 
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 
ZNP SMILES           ACDLabs              10.04 "[O-][N+](=O)CC(C(=O)N)Cc1ccccc1"                                                               
ZNP SMILES_CANONICAL CACTVS               3.341 "NC(=O)[C@H](Cc1ccccc1)C[N+]([O-])=O"                                                           
ZNP SMILES           CACTVS               3.341 "NC(=O)[CH](Cc1ccccc1)C[N+]([O-])=O"                                                            
ZNP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@H](C[N+](=O)[O-])C(=O)N"                                                         
ZNP SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C[N+](=O)[O-])C(=O)N"                                                             
ZNP InChI            InChI                1.03  "InChI=1S/C10H12N2O3/c11-10(13)9(7-12(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,11,13)/t9-/m1/s1" 
ZNP InChIKey         InChI                1.03  JJVMCABGSUOHSC-SECBINFHSA-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 
ZNP "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-benzyl-3-nitropropanamide"          
ZNP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(nitromethyl)-3-phenyl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZNP "Create component"     2009-01-06 PDBJ 
ZNP "Modify aromatic_flag" 2011-06-04 RCSB 
ZNP "Modify descriptor"    2011-06-04 RCSB 
# 
