data_HIA
# 
_chem_comp.id                                    HIA 
_chem_comp.name                                  "L-HISTIDINE AMIDE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H10 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               HIS 
_chem_comp.pdbx_synonyms                         L-HISTIDINAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-10-31 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        154.170 
_chem_comp.one_letter_code                       H 
_chem_comp.three_letter_code                     HIA 
_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        1URL 
_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 
HIA N    N    N 0 1 N N N 23.747 20.022 8.660  1.368  0.875  0.799  N    HIA 1  
HIA CA   CA   C 0 1 N N S 23.811 18.566 8.512  -0.002 0.428  1.080  CA   HIA 2  
HIA CB   CB   C 0 1 N N N 23.373 17.874 9.805  -0.341 -0.769 0.191  CB   HIA 3  
HIA CG   CG   C 0 1 Y N N 24.296 18.112 10.958 -0.231 -0.366 -1.257 CG   HIA 4  
HIA ND1  ND1  N 0 1 Y N N 24.773 19.363 11.284 0.886  -0.446 -2.043 ND1  HIA 5  
HIA CD2  CD2  C 0 1 Y N N 24.831 17.258 11.865 -1.215 0.134  -2.027 CD2  HIA 6  
HIA CE1  CE1  C 0 1 Y N N 25.563 19.271 12.340 0.547  0.014  -3.266 CE1  HIA 7  
HIA NE2  NE2  N 0 1 Y N N 25.614 18.004 12.711 -0.709 0.363  -3.249 NE2  HIA 8  
HIA C    C    C 0 1 N N N 22.965 18.061 7.350  -0.112 0.026  2.528  C    HIA 9  
HIA O    O    O 0 1 N N N 23.473 17.209 6.593  0.853  -0.420 3.109  O    HIA 10 
HIA NXT  NXT  N 0 1 N N N 21.809 18.513 7.220  -1.285 0.162  3.178  NXT  HIA 11 
HIA H    1HN  H 0 1 N N N 24.220 20.859 8.321  1.974  0.094  1.002  H    HIA 12 
HIA H2   2HN  H 0 1 N Y N 23.942 20.742 9.356  1.422  1.034  -0.195 H2   HIA 13 
HIA HA   HA   H 0 1 N N N 24.872 18.286 8.313  -0.699 1.241  0.875  HA   HIA 14 
HIA HB2  1HBC H 0 1 N N N 23.228 16.781 9.637  0.354  -1.582 0.396  HB2  HIA 15 
HIA HB3  2HBC H 0 1 N N N 22.329 18.162 10.071 -1.358 -1.100 0.399  HB3  HIA 16 
HIA HD1  HD1  H 0 1 N N N 24.551 20.226 10.788 1.758  -0.773 -1.772 HD1  HIA 17 
HIA HD2  HD2  H 0 1 N N N 24.668 16.168 11.914 -2.231 0.326  -1.715 HD2  HIA 18 
HIA HE1  HE1  H 0 1 N N N 26.089 20.109 12.828 1.208  0.083  -4.118 HE1  HIA 19 
HIA HXT1 1HXT H 0 0 N N N 21.243 18.175 6.442  -1.356 -0.097 4.110  HXT1 HIA 20 
HIA HXT2 2HXT H 0 0 N N N 21.394 19.209 7.839  -2.059 0.519  2.714  HXT2 HIA 21 
# 
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 
HIA N   CA   SING N N 1  
HIA N   H    SING N N 2  
HIA N   H2   SING N N 3  
HIA CA  CB   SING N N 4  
HIA CA  C    SING N N 5  
HIA CA  HA   SING N N 6  
HIA CB  CG   SING N N 7  
HIA CB  HB2  SING N N 8  
HIA CB  HB3  SING N N 9  
HIA CG  ND1  SING Y N 10 
HIA CG  CD2  DOUB Y N 11 
HIA ND1 CE1  SING Y N 12 
HIA ND1 HD1  SING N N 13 
HIA CD2 NE2  SING Y N 14 
HIA CD2 HD2  SING N N 15 
HIA CE1 NE2  DOUB Y N 16 
HIA CE1 HE1  SING N N 17 
HIA C   O    DOUB N N 18 
HIA C   NXT  SING N N 19 
HIA NXT HXT1 SING N N 20 
HIA NXT HXT2 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 
HIA SMILES           ACDLabs              10.04 "O=C(N)C(N)Cc1cncn1"                                                                               
HIA InChI            InChI                1.02b "InChI=1/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/t5-/m0/s1/f/h10H,8H2" 
HIA InChIKey         InChI                1.02b UMMQVDUMUMBTAV-GKNYINPDDT                                                                          
HIA SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1[nH]cnc1)C(N)=O"                                                                       
HIA SMILES           CACTVS               3.341 "N[CH](Cc1[nH]cnc1)C(N)=O"                                                                         
HIA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c([nH]cn1)C[C@@H](C(=O)N)N"                                                                     
HIA SMILES           "OpenEye OEToolkits" 1.5.0 "c1c([nH]cn1)CC(C(=O)N)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 
HIA "SYSTEMATIC NAME" ACDLabs              10.04 L-histidinamide                                
HIA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(3H-imidazol-4-yl)propanamide" 
# 
