data_NIG
# 
_chem_comp.id                                    NIG 
_chem_comp.name                                  "N-(IMINOMETHYL)-L-GLUTAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-FORMIMINO-L-GLUTAMATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        174.155 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NIG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
NIG O1   O1   O 0 1 N N N 27.733 14.816 4.228 -2.678 1.011  -0.827 O1   NIG 1  
NIG NF   NF   N 0 1 N N N 32.152 13.599 6.061 -2.659 -1.931 0.811  NF   NIG 2  
NIG CF   CF   C 0 1 N N N 31.706 13.645 4.888 -2.047 -2.027 -0.324 CF   NIG 3  
NIG N    N    N 0 1 N N N 30.328 14.111 4.629 -1.116 -1.088 -0.682 N    NIG 4  
NIG CA   CA   C 0 1 N N S 30.061 15.505 4.216 -0.813 0.025  0.222  CA   NIG 5  
NIG CB   CB   C 0 1 N N N 30.803 15.850 2.916 0.600  0.540  -0.059 CB   NIG 6  
NIG CG   CG   C 0 1 N N N 31.038 17.358 2.831 1.618  -0.549 0.285  CG   NIG 7  
NIG CD   CD   C 0 1 N N N 32.366 17.710 2.191 3.009  -0.041 0.008  CD   NIG 8  
NIG OE1  OE1  O 0 1 N N N 32.858 16.994 1.277 3.170  1.078  -0.420 OE1  NIG 9  
NIG OE2  OE2  O 0 1 N N N 32.976 18.726 2.580 4.070  -0.830 0.237  OE2  NIG 10 
NIG C    C    C 0 1 N N N 28.549 15.737 4.031 -1.807 1.136  0.001  C    NIG 11 
NIG O2   O2   O 0 1 N N N 28.123 16.862 3.687 -1.724 2.264  0.723  O2   NIG 12 
NIG HNF  HNF  H 0 1 N N N 31.451 13.910 6.703 -2.459 -1.195 1.409  HNF  NIG 13 
NIG HF   HF   H 0 1 N N N 32.334 13.342 4.063 -2.270 -2.847 -0.991 HF   NIG 14 
NIG HN   HN   H 0 1 N N N 29.565 13.474 4.735 -0.656 -1.160 -1.533 HN   NIG 15 
NIG HA   HA   H 0 1 N N N 30.430 16.165 5.015 -0.876 -0.319 1.255  HA   NIG 16 
NIG HB1  1HB  H 0 1 N N N 31.772 15.330 2.902 0.688  0.801  -1.114 HB1  NIG 17 
NIG HB2  2HB  H 0 1 N N N 30.194 15.531 2.057 0.792  1.423  0.551  HB2  NIG 18 
NIG HG1  1HG  H 0 1 N N N 30.233 17.801 2.226 1.529  -0.809 1.339  HG1  NIG 19 
NIG HG2  2HG  H 0 1 N N N 31.048 17.752 3.858 1.425  -1.431 -0.325 HG2  NIG 20 
NIG HOE2 HOE2 H 0 0 N N N 33.785 18.817 2.091 4.943  -0.461 0.044  HOE2 NIG 21 
NIG HO2  HO2  H 0 1 N N N 27.175 16.837 3.625 -2.383 2.949  0.546  HO2  NIG 22 
# 
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 
NIG O1  C    DOUB N N 1  
NIG NF  CF   DOUB N N 2  
NIG NF  HNF  SING N N 3  
NIG CF  N    SING N N 4  
NIG CF  HF   SING N N 5  
NIG N   CA   SING N N 6  
NIG N   HN   SING N N 7  
NIG CA  CB   SING N N 8  
NIG CA  C    SING N N 9  
NIG CA  HA   SING N N 10 
NIG CB  CG   SING N N 11 
NIG CB  HB1  SING N N 12 
NIG CB  HB2  SING N N 13 
NIG CG  CD   SING N N 14 
NIG CG  HG1  SING N N 15 
NIG CG  HG2  SING N N 16 
NIG CD  OE1  DOUB N N 17 
NIG CD  OE2  SING N N 18 
NIG OE2 HOE2 SING N N 19 
NIG C   O2   SING N N 20 
NIG O2  HO2  SING N N 21 
# 
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 
NIG SMILES           ACDLabs              10.04 O=C(O)CCC(NC=[N@H])C(=O)O                                                                                      
NIG InChI            InChI                1.02b InChI=1/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/m0/s1/f/h7-9,11H/b7-3- 
NIG InChIKey         InChI                1.02b NRXIKWMTVXPVEF-NPWWBQKKDI                                                                                      
NIG SMILES_CANONICAL CACTVS               3.341 OC(=O)CC[C@H](NC=N)C(O)=O                                                                                      
NIG SMILES           CACTVS               3.341 OC(=O)CC[CH](NC=N)C(O)=O                                                                                       
NIG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C\N[C@@H](CCC(=O)O)C(=O)O                                                                                
NIG SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=CNC(CCC(=O)O)C(=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 
NIG "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(Z)-iminomethyl]-L-glutamic acid"     
NIG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-methanimidamidopentanedioic acid" 
# 
