data_NPG
# 
_chem_comp.id                                    NPG 
_chem_comp.name                                  "N-SUCCINYL PHENYLGLYCINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-04 
_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                        251.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NPG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1SJD 
_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 
NPG O61 O61 O 0 1 N N N 9.846 20.511 50.771 1.437  0.884  4.761  O61 NPG 1  
NPG O62 O62 O 0 1 N N N 9.036 21.717 52.385 0.307  -0.481 6.080  O62 NPG 2  
NPG C6  C6  C 0 1 N N N 8.964 21.278 51.214 0.608  0.012  4.869  C6  NPG 3  
NPG C5  C5  C 0 1 N N N 7.772 21.634 50.321 -0.087 -0.520 3.644  C5  NPG 4  
NPG C4  C4  C 0 1 N N N 6.904 22.633 51.072 0.434  0.206  2.403  C4  NPG 5  
NPG O31 O31 O 0 1 N N N 8.153 24.085 49.603 -1.093 -1.202 1.286  O31 NPG 6  
NPG C3  C3  C 0 1 N N N 7.360 23.950 50.537 -0.261 -0.327 1.178  C3  NPG 7  
NPG N1  N1  N 0 1 N N N 6.815 25.062 51.146 0.040  0.168  -0.038 N1  NPG 8  
NPG O11 O11 O 0 1 N N N 5.474 25.734 48.646 -2.836 -0.062 -2.020 O11 NPG 9  
NPG O12 O12 O 0 1 N N N 7.243 26.846 48.112 -1.934 1.747  -1.130 O12 NPG 10 
NPG C2  C2  C 0 1 N N N 6.533 26.314 48.988 -1.883 0.455  -1.489 C2  NPG 11 
NPG C1  C1  C 0 1 N N R 7.103 26.251 50.396 -0.635 -0.349 -1.229 C1  NPG 12 
NPG CG  CG  C 0 1 Y N N 7.057 27.346 51.373 0.286  -0.244 -2.416 CG  NPG 13 
NPG CD1 CD1 C 0 1 Y N N 8.291 27.947 51.590 1.224  0.768  -2.475 CD1 NPG 14 
NPG CD2 CD2 C 0 1 Y N N 5.939 27.675 52.147 0.189  -1.158 -3.449 CD2 NPG 15 
NPG CE1 CE1 C 0 1 Y N N 8.404 28.954 52.547 2.073  0.862  -3.562 CE1 NPG 16 
NPG CE2 CE2 C 0 1 Y N N 6.043 28.705 53.086 1.035  -1.062 -4.538 CE2 NPG 17 
NPG CZ  CZ  C 0 1 Y N N 7.278 29.332 53.287 1.977  -0.052 -4.595 CZ  NPG 18 
NPG H62 H62 H 0 1 N N N 8.366 22.300 52.722 0.754  -0.139 6.867  H62 NPG 19 
NPG H51 1H5 H 0 1 N N N 7.203 20.737 49.983 0.110  -1.588 3.549  H51 NPG 20 
NPG H52 2H5 H 0 1 N N N 8.081 22.002 49.315 -1.161 -0.357 3.735  H52 NPG 21 
NPG H41 1H4 H 0 1 N N N 6.948 22.543 52.183 0.237  1.274  2.497  H41 NPG 22 
NPG H42 2H4 H 0 1 N N N 5.807 22.452 50.986 1.508  0.042  2.311  H42 NPG 23 
NPG HN1 HN1 H 0 1 N N N 6.283 25.013 52.015 0.706  0.869  -0.124 HN1 NPG 24 
NPG H12 H12 H 0 1 N N N 8.045 27.285 48.371 -2.734 2.264  -1.297 H12 NPG 25 
NPG H1  H1  H 0 1 N N N 8.125 26.321 49.955 -0.904 -1.394 -1.069 H1  NPG 26 
NPG HD1 HD1 H 0 1 N N N 9.172 27.628 51.008 1.299  1.482  -1.669 HD1 NPG 27 
NPG HD2 HD2 H 0 1 N N N 4.989 27.130 52.019 -0.546 -1.947 -3.405 HD2 NPG 28 
NPG HE1 HE1 H 0 1 N N N 9.376 29.447 52.717 2.809  1.651  -3.606 HE1 NPG 29 
NPG HE2 HE2 H 0 1 N N N 5.158 29.020 53.664 0.961  -1.776 -5.345 HE2 NPG 30 
NPG HZ  HZ  H 0 1 N N N 7.365 30.135 54.039 2.639  0.022  -5.445 HZ  NPG 31 
# 
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 
NPG O61 C6  DOUB N N 1  
NPG O62 C6  SING N N 2  
NPG O62 H62 SING N N 3  
NPG C6  C5  SING N N 4  
NPG C5  C4  SING N N 5  
NPG C5  H51 SING N N 6  
NPG C5  H52 SING N N 7  
NPG C4  C3  SING N N 8  
NPG C4  H41 SING N N 9  
NPG C4  H42 SING N N 10 
NPG O31 C3  DOUB N N 11 
NPG C3  N1  SING N N 12 
NPG N1  C1  SING N N 13 
NPG N1  HN1 SING N N 14 
NPG O11 C2  DOUB N N 15 
NPG O12 C2  SING N N 16 
NPG O12 H12 SING N N 17 
NPG C2  C1  SING N N 18 
NPG C1  CG  SING N N 19 
NPG C1  H1  SING N N 20 
NPG CG  CD1 DOUB Y N 21 
NPG CG  CD2 SING Y N 22 
NPG CD1 CE1 SING Y N 23 
NPG CD1 HD1 SING N N 24 
NPG CD2 CE2 DOUB Y N 25 
NPG CD2 HD2 SING N N 26 
NPG CE1 CZ  DOUB Y N 27 
NPG CE1 HE1 SING N N 28 
NPG CE2 CZ  SING Y N 29 
NPG CE2 HE2 SING N N 30 
NPG CZ  HZ  SING N N 31 
# 
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 
NPG SMILES           ACDLabs              10.04 "O=C(O)CCC(=O)NC(C(=O)O)c1ccccc1"                                                                                          
NPG SMILES_CANONICAL CACTVS               3.341 "OC(=O)CCC(=O)N[C@@H](C(O)=O)c1ccccc1"                                                                                     
NPG SMILES           CACTVS               3.341 "OC(=O)CCC(=O)N[CH](C(O)=O)c1ccccc1"                                                                                       
NPG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@H](C(=O)O)NC(=O)CCC(=O)O"                                                                                    
NPG SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(C(=O)O)NC(=O)CCC(=O)O"                                                                                        
NPG InChI            InChI                1.03  "InChI=1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m1/s1" 
NPG InChIKey         InChI                1.03  GQFHIYFXQQEWME-LLVKDONJSA-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 
NPG "SYSTEMATIC NAME" ACDLabs              10.04 "4-{[(R)-carboxy(phenyl)methyl]amino}-4-oxobutanoic acid"            
NPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[(1R)-2-hydroxy-2-oxo-1-phenyl-ethyl]amino]-4-oxo-butanoic 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 
NPG "Create component"  2004-03-04 RCSB 
NPG "Modify descriptor" 2011-06-04 RCSB 
# 
