data_HIS
#

_chem_comp.id                                   HIS
_chem_comp.name                                 HISTIDINE
_chem_comp.type                                 "L-PEPTIDE LINKING"
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C6 H10 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    1999-07-08
_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                       156.162
_chem_comp.one_letter_code                      H
_chem_comp.three_letter_code                    HIS
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       "OpenEye/OEToolkits V1.4.2"
_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                 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
HIS  N    N    N  0  1  N  N  N  33.472  42.685  -4.610  -0.040  -1.210   0.053  N    HIS   1  
HIS  CA   CA   C  0  1  N  N  S  33.414  41.686  -5.673   1.172  -1.709   0.652  CA   HIS   2  
HIS  C    C    C  0  1  N  N  N  33.773  42.279  -7.040   1.083  -3.207   0.905  C    HIS   3  
HIS  O    O    O  0  1  N  N  N  33.497  43.444  -7.337   0.040  -3.770   1.222  O    HIS   4  
HIS  CB   CB   C  0  1  N  N  N  32.005  41.080  -5.734   1.484  -0.975   1.962  CB   HIS   5  
HIS  CG   CG   C  0  1  Y  N  N  31.888  39.902  -6.651   2.940  -1.060   2.353  CG   HIS   6  
HIS  ND1  ND1  N  1  1  Y  N  N  32.539  38.710  -6.414   3.380  -2.075   3.129  ND1  HIS   7  
HIS  CD2  CD2  C  0  1  Y  N  N  31.199  39.734  -7.804   3.960  -0.251   2.046  CD2  HIS   8  
HIS  CE1  CE1  C  0  1  Y  N  N  32.251  37.857  -7.382   4.693  -1.908   3.317  CE1  HIS   9  
HIS  NE2  NE2  N  0  1  Y  N  N  31.439  38.453  -8.237   5.058  -0.801   2.662  NE2  HIS  10  
HIS  OXT  OXT  O  0  1  N  Y  N  34.382  41.455  -7.879   2.247  -3.882   0.744  OXT  HIS  11  
HIS  H    H    H  0  1  N  N  N  33.485  42.227  -3.721  -0.102  -1.155  -0.950  H    HIS  12  
HIS  H2   HN2  H  0  1  N  Y  N  34.301  43.234  -4.714  -0.715  -0.741   0.634  H2   HIS  13  
HIS  HA   HA   H  0  1  N  N  N  34.155  40.908  -5.439   1.965  -1.558  -0.089  HA   HIS  14  
HIS  HB2  1HB  H  0  1  N  N  N  31.733  40.750  -4.721   1.215   0.087   1.879  HB2  HIS  15  
HIS  HB3  2HB  H  0  1  N  N  N  31.337  41.860  -6.127   0.859  -1.368   2.775  HB3  HIS  16  
HIS  HD1  HD1  H  0  1  N  N  N  33.135  38.521  -5.633   2.828  -2.838   3.511  HD1  HIS  17  
HIS  HD2  HD2  H  0  1  N  N  N  30.577  40.470  -8.292   4.108   0.647   1.479  HD2  HIS  18  
HIS  HE1  HE1  H  0  1  N  N  N  32.618  36.844  -7.461   5.340  -2.550   3.892  HE1  HIS  19  
HIS  HE2  HE2  H  0  1  N  N  N  31.061  38.039  -9.065   6.002  -0.428   2.627  HE2  HIS  20  
HIS  HXT  HXT  H  0  1  N  Y  N  34.553  41.905  -8.698   2.188  -4.848   0.901  HXT  HIS  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
HIS  N    CA   SING  N  N   1  
HIS  N    H    SING  N  N   2  
HIS  N    H2   SING  N  N   3  
HIS  CA   C    SING  N  N   4  
HIS  CA   CB   SING  N  N   5  
HIS  CA   HA   SING  N  N   6  
HIS  C    O    DOUB  N  N   7  
HIS  C    OXT  SING  N  N   8  
HIS  CB   CG   SING  N  N   9  
HIS  CB   HB2  SING  N  N  10  
HIS  CB   HB3  SING  N  N  11  
HIS  CG   ND1  SING  Y  N  12  
HIS  CG   CD2  DOUB  Y  N  13  
HIS  ND1  CE1  DOUB  Y  N  14  
HIS  ND1  HD1  SING  N  N  15  
HIS  CD2  NE2  SING  Y  N  16  
HIS  CD2  HD2  SING  N  N  17  
HIS  CE1  NE2  SING  Y  N  18  
HIS  CE1  HE1  SING  N  N  19  
HIS  NE2  HE2  SING  N  N  20  
HIS  OXT  HXT  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
HIS  SMILES            ACDLabs               10.04  "O=C(O)C(N)Cc1cnc[nH+]1"  
HIS  SMILES_CANONICAL  CACTVS                3.341  "N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O"  
HIS  SMILES            CACTVS                3.341  "N[CH](Cc1c[nH]c[nH+]1)C(O)=O"  
HIS  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N"  
HIS  SMILES            "OpenEye OEToolkits"  1.5.0  "c1c([nH+]c[nH]1)CC(C(=O)O)N"  
HIS  InChI             InChI                 1.03   "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1"  
HIS  InChIKey          InChI                 1.03   HNDVDQJCIGZPNO-YFKPBYRVSA-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
HIS  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-(1H-imidazol-3-ium-4-yl)-L-alanine"  
HIS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2S)-2-amino-3-(1H-imidazol-3-ium-4-yl)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
HIS  "Create component"   1999-07-08  EBI   
HIS  "Modify descriptor"  2011-06-04  RCSB  
