data_HHI
# 
_chem_comp.id                                    HHI 
_chem_comp.name                                  "(2Z)-3-(1H-imidazol-5-yl)-2-iminopropanoic acid" 
_chem_comp.type                                  "PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H7 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               HIS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-07-20 
_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                        153.139 
_chem_comp.one_letter_code                       H 
_chem_comp.three_letter_code                     HHI 
_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        3NYF 
_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 
HHI C    C    C 0 1 N N N -6.565 -12.819 -25.645 -2.549 0.082  -0.002 C    HHI 1  
HHI N    N    N 0 1 N N N -5.214 -11.120 -24.376 -0.648 -1.369 -0.134 N    HHI 2  
HHI O    O    O 0 1 N N N -7.605 -13.002 -26.343 -2.966 1.215  0.117  O    HHI 3  
HHI CA   CA   C 0 1 N N N -6.312 -11.395 -25.022 -1.089 -0.173 -0.014 CA   HHI 4  
HHI CB   CB   C 0 1 N N N -7.271 -10.272 -25.230 -0.122 0.976  0.114  CB   HHI 5  
HHI CG   CG   C 0 1 Y N N -7.047 -9.086  -24.271 1.290  0.452  0.073  CG   HHI 6  
HHI ND1  ND1  N 0 1 Y N N -5.896 -8.622  -23.966 2.099  0.370  -1.028 ND1  HHI 7  
HHI CD2  CD2  C 0 1 Y N N -8.007 -8.479  -23.576 2.001  -0.020 1.115  CD2  HHI 8  
HHI CE1  CE1  C 0 1 Y N N -6.113 -7.575  -23.188 3.275  -0.155 -0.622 CE1  HHI 9  
HHI NE2  NE2  N 0 1 Y N N -7.417 -7.475  -22.935 3.209  -0.386 0.660  NE2  HHI 10 
HHI OXT  OXT  O 0 1 N Y N -5.631 -13.634 -25.350 -3.412 -0.945 -0.116 OXT  HHI 11 
HHI HN   HN   H 0 1 N Y N -5.171 -10.159 -24.102 0.307  -1.536 -0.142 HN   HHI 12 
HHI HB   HB   H 0 1 N N N -7.152 -9.906  -26.261 -0.275 1.673  -0.710 HB   HHI 13 
HHI HBA  HBA  H 0 1 N N N -8.289 -10.656 -25.068 -0.292 1.490  1.060  HBA  HHI 14 
HHI HD2  HD2  H 0 1 N N N -9.052 -8.748  -23.540 1.659  -0.092 2.136  HD2  HHI 15 
HHI HE1  HE1  H 0 1 N N N -5.352 -6.905  -22.816 4.129  -0.349 -1.254 HE1  HHI 16 
HHI HOXT HOXT H 0 0 N Y N -5.810 -14.479 -25.746 -4.355 -0.730 -0.103 HOXT HHI 17 
HHI HND1 HND1 H 0 0 N N N -5.009 -8.979  -24.257 1.870  0.639  -1.932 HND1 HHI 18 
# 
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 
HHI O   C    DOUB N N 1  
HHI C   OXT  SING N N 2  
HHI C   CA   SING N N 3  
HHI CA  N    DOUB N N 4  
HHI N   HN   SING N N 5  
HHI CB  CA   SING N N 6  
HHI CB  CG   SING N N 7  
HHI CB  HB   SING N N 8  
HHI CB  HBA  SING N N 9  
HHI CG  ND1  SING Y N 10 
HHI CG  CD2  DOUB Y N 11 
HHI ND1 CE1  SING Y N 12 
HHI CD2 NE2  SING Y N 13 
HHI CD2 HD2  SING N N 14 
HHI CE1 NE2  DOUB Y N 15 
HHI CE1 HE1  SING N N 16 
HHI OXT HOXT SING N N 17 
HHI ND1 HND1 SING N N 18 
# 
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 
HHI SMILES           ACDLabs              12.01 "O=C(O)C(=[N@H])Cc1cncn1"                                                         
HHI SMILES_CANONICAL CACTVS               3.370 "OC(=O)C(=N)Cc1[nH]cnc1"                                                          
HHI SMILES           CACTVS               3.370 "OC(=O)C(=N)Cc1[nH]cnc1"                                                          
HHI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/Cc1cnc[nH]1)\C(=O)O"                                                    
HHI SMILES           "OpenEye OEToolkits" 1.7.0 "c1c([nH]cn1)CC(=N)C(=O)O"                                                        
HHI InChI            InChI                1.03  "InChI=1S/C6H7N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,7H,1H2,(H,8,9)(H,10,11)/b7-5+" 
HHI InChIKey         InChI                1.03  KOGKMQJSUUSGFN-FNORWQNLSA-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 
HHI "SYSTEMATIC NAME" ACDLabs              12.01 "(2Z)-3-(1H-imidazol-5-yl)-2-iminopropanoic acid" 
HHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-(1H-imidazol-5-yl)-2-imino-propanoic 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 
HHI "Create component"     2010-07-20 RCSB 
HHI "Modify aromatic_flag" 2011-06-04 RCSB 
HHI "Modify descriptor"    2011-06-04 RCSB 
#