data_PNC
# 
_chem_comp.id                                    PNC 
_chem_comp.name                                  "PARA-NITROBENZYL GLUTARYL GLYCINIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        323.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PNC 
_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        1YEF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PNC C1   C1   C 0  1 Y N N 10.635 37.575 61.515 -0.848 0.000  -3.829 C1   PNC 1  
PNC C2   C2   C 0  1 Y N N 10.715 38.879 61.005 -0.543 -1.205 -4.440 C2   PNC 2  
PNC C3   C3   C 0  1 Y N N 9.649  39.756 61.141 0.085  -1.223 -5.664 C3   PNC 3  
PNC C4   C4   C 0  1 Y N N 8.492  39.339 61.791 0.418  -0.012 -6.295 C4   PNC 4  
PNC C5   C5   C 0  1 Y N N 8.401  38.048 62.295 0.105  1.205  -5.666 C5   PNC 5  
PNC C6   C6   C 0  1 Y N N 9.472  37.166 62.160 -0.529 1.200  -4.444 C6   PNC 6  
PNC C7   C7   C 0  1 N N N 11.812 36.613 61.403 -1.537 0.007  -2.489 C7   PNC 7  
PNC C8   C8   C 0  1 N N N 15.109 38.324 61.306 0.115  -0.003 0.964  C8   PNC 8  
PNC C9   C9   C 0  1 N N N 15.637 37.680 60.029 -0.583 0.003  2.324  C9   PNC 9  
PNC C10  C10  C 0  1 N N N 16.632 36.564 60.288 0.466  -0.004 3.437  C10  PNC 10 
PNC C11  C11  C 0  1 N N N 17.464 36.196 59.026 -0.222 0.002  4.778  C11  PNC 11 
PNC C12  C12  C 0  1 N N N 18.061 34.488 57.583 -0.162 0.004  7.214  C12  PNC 12 
PNC C13  C13  C 0  1 N N N 17.246 34.077 56.354 0.871  -0.002 8.310  C13  PNC 13 
PNC C14  C14  C 0  1 N N N 13.907 37.628 61.907 -0.918 0.004  -0.132 C14  PNC 14 
PNC N1   N1   N 1  1 N N N 7.375  40.264 61.971 1.034  -0.018 -7.491 N1   PNC 15 
PNC N2   N2   N 0  1 N N N 17.368 34.912 58.620 0.507  -0.002 5.911  N2   PNC 16 
PNC N3   N3   N 0  1 N N N 12.951 37.264 61.043 -0.531 -0.000 -1.423 N3   PNC 17 
PNC O2   O2   O 0  1 N N N 13.847 37.412 63.101 -2.098 0.014  0.147  O2   PNC 18 
PNC O4   O4   O 0  1 N N N 7.455  41.445 61.631 1.321  1.033  -8.033 O4   PNC 19 
PNC O5   O5   O -1 1 N N N 6.352  39.852 62.469 1.304  -1.076 -8.031 O5   PNC 20 
PNC O6   O6   O 0  1 N N N 18.192 37.041 58.449 -1.434 0.012  4.837  O6   PNC 21 
PNC O7   O7   O 0  1 N N N 17.672 33.084 55.730 2.047  -0.012 8.031  O7   PNC 22 
PNC O8   O8   O 0  1 N N N 16.229 34.715 55.941 0.486  0.001  9.596  O8   PNC 23 
PNC H2   H2   H 0  1 N N N 11.628 39.219 60.489 -0.800 -2.135 -3.953 H2   PNC 24 
PNC H3   H3   H 0  1 N N N 9.720  40.778 60.734 0.322  -2.164 -6.138 H3   PNC 25 
PNC H5   H5   H 0  1 N N N 7.477  37.722 62.802 0.357  2.141  -6.142 H5   PNC 26 
PNC H6   H6   H 0  1 N N N 9.399  36.142 62.564 -0.770 2.134  -3.960 H6   PNC 27 
PNC H71  1H7  H 0  1 N N N 11.954 36.029 62.342 -2.167 -0.877 -2.400 H71  PNC 28 
PNC H72  2H7  H 0  1 N N N 11.586 35.769 60.709 -2.152 0.902  -2.401 H72  PNC 29 
PNC H81  1H8  H 0  1 N N N 15.924 38.414 62.061 0.746  0.881  0.874  H81  PNC 30 
PNC H82  2H8  H 0  1 N N N 14.887 39.403 61.134 0.731  -0.898 0.876  H82  PNC 31 
PNC H91  1H9  H 0  1 N N N 14.797 37.321 59.389 -1.214 -0.881 2.413  H91  PNC 32 
PNC H92  2H9  H 0  1 N N N 16.071 38.448 59.348 -1.199 0.898  2.412  H92  PNC 33 
PNC H101 1H10 H 0  0 N N N 17.297 36.813 61.147 1.096  0.880  3.348  H101 PNC 34 
PNC H102 2H10 H 0  0 N N N 16.123 35.664 60.708 1.081  -0.899 3.350  H102 PNC 35 
PNC H121 1H12 H 0  0 N N N 18.729 33.650 57.891 -0.792 -0.880 7.303  H121 PNC 36 
PNC H122 2H12 H 0  0 N N N 18.818 35.253 57.295 -0.778 0.899  7.301  H122 PNC 37 
PNC HN2  HN2  H 0  1 N N N 16.761 34.250 59.105 1.476  -0.010 5.863  HN2  PNC 38 
PNC HN3  HN3  H 0  1 N N N 13.097 37.494 60.060 0.412  -0.008 -1.647 HN3  PNC 39 
PNC HO8  HO8  H 0  1 N N N 15.723 34.459 55.178 1.150  -0.003 10.299 HO8  PNC 40 
# 
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 
PNC C1  C2   DOUB Y N 1  
PNC C1  C6   SING Y N 2  
PNC C1  C7   SING N N 3  
PNC C2  C3   SING Y N 4  
PNC C2  H2   SING N N 5  
PNC C3  C4   DOUB Y N 6  
PNC C3  H3   SING N N 7  
PNC C4  C5   SING Y N 8  
PNC C4  N1   SING N N 9  
PNC C5  C6   DOUB Y N 10 
PNC C5  H5   SING N N 11 
PNC C6  H6   SING N N 12 
PNC C7  N3   SING N N 13 
PNC C7  H71  SING N N 14 
PNC C7  H72  SING N N 15 
PNC C8  C9   SING N N 16 
PNC C8  C14  SING N N 17 
PNC C8  H81  SING N N 18 
PNC C8  H82  SING N N 19 
PNC C9  C10  SING N N 20 
PNC C9  H91  SING N N 21 
PNC C9  H92  SING N N 22 
PNC C10 C11  SING N N 23 
PNC C10 H101 SING N N 24 
PNC C10 H102 SING N N 25 
PNC C11 N2   SING N N 26 
PNC C11 O6   DOUB N N 27 
PNC C12 C13  SING N N 28 
PNC C12 N2   SING N N 29 
PNC C12 H121 SING N N 30 
PNC C12 H122 SING N N 31 
PNC C13 O7   DOUB N N 32 
PNC C13 O8   SING N N 33 
PNC C14 N3   SING N N 34 
PNC C14 O2   DOUB N N 35 
PNC N1  O4   DOUB N N 36 
PNC N1  O5   SING N N 37 
PNC N2  HN2  SING N N 38 
PNC N3  HN3  SING N N 39 
PNC O8  HO8  SING N N 40 
# 
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 
PNC SMILES           ACDLabs              10.04 O=C(O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O                                                                                               
PNC InChI            InChI                1.02b InChI=1/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)/f/h15-16,20H 
PNC InChIKey         InChI                1.02b UCFVFUIGNWHAJJ-ZQYUKLRKCV                                                                                                                   
PNC SMILES_CANONICAL CACTVS               3.341 OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O                                                                                               
PNC SMILES           CACTVS               3.341 OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O                                                                                               
PNC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CNC(=O)CCCC(=O)NCC(=O)O)[N+](=O)[O-]                                                                                               
PNC SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CNC(=O)CCCC(=O)NCC(=O)O)[N+](=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 
PNC "SYSTEMATIC NAME" ACDLabs              10.04 N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl}glycine                       
PNC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[5-[(4-nitrophenyl)methylamino]-5-oxo-pentanoyl]amino]ethanoic acid" 
# 
