data_HSO
# 
_chem_comp.id                                    HSO 
_chem_comp.name                                  HISTIDINOL 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H10 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               HIS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        140.163 
_chem_comp.one_letter_code                       H 
_chem_comp.three_letter_code                     HSO 
_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        1KMN 
_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 
HSO N   N   N 0 1 N N N 9.879  -20.783 -18.385 1.382  1.265  0.497  N   HSO 1  
HSO CA  CA  C 0 1 N N S 10.856 -21.679 -17.771 1.393  -0.199 0.381  CA  HSO 2  
HSO CB  CB  C 0 1 N N N 11.863 -22.153 -18.817 0.432  -0.630 -0.729 CB  HSO 3  
HSO CG  CG  C 0 1 Y N N 11.216 -22.608 -20.095 -0.979 -0.272 -0.339 CG  HSO 4  
HSO ND1 ND1 N 1 1 Y N N 10.752 -23.895 -20.268 -1.864 -1.088 0.253  ND1 HSO 5  
HSO CD2 CD2 C 0 1 Y N N 10.850 -21.925 -21.201 -1.573 0.921  -0.528 CD2 HSO 6  
HSO CE1 CE1 C 0 1 Y N N 10.111 -23.985 -21.418 -2.982 -0.443 0.444  CE1 HSO 7  
HSO NE2 NE2 N 0 1 Y N N 10.164 -22.802 -22.005 -2.844 0.813  -0.031 NE2 HSO 8  
HSO C   C   C 0 1 N N N 11.576 -20.968 -16.630 2.787  -0.666 0.048  C   HSO 9  
HSO O   O   O 0 1 N N N 11.693 -19.729 -16.611 3.679  0.139  -0.080 O   HSO 10 
HSO HN1 1HN H 0 1 N N N 8.927  -20.946 -18.260 2.100  1.509  1.162  HN1 HSO 11 
HSO HN2 2HN H 0 1 N N N 9.420  -21.211 -19.189 1.678  1.629  -0.397 HN2 HSO 12 
HSO HA  HA  H 0 1 N N N 10.322 -22.566 -17.359 1.078  -0.641 1.326  HA  HSO 13 
HSO HB1 1HB H 0 1 N N N 12.628 -21.366 -19.016 0.506  -1.708 -0.875 HB1 HSO 14 
HSO HB2 2HB H 0 1 N N N 12.523 -22.949 -18.400 0.694  -0.119 -1.655 HB2 HSO 15 
HSO HD1 HD1 H 0 1 N N N 10.879 -24.636 -19.652 -1.698 -2.010 0.503  HD1 HSO 16 
HSO HD2 HD2 H 0 1 N N N 11.067 -20.863 -21.406 -1.132 1.795  -0.983 HD2 HSO 17 
HSO HE1 HE1 H 0 1 N N N 9.618  -24.887 -21.817 -3.872 -0.848 0.904  HE1 HSO 18 
HSO HE2 HE2 H 0 1 N N N 9.787  -22.639 -22.839 -3.520 1.509  -0.023 HE2 HSO 19 
HSO H   H   H 0 1 N N N 12.058 -21.390 -15.732 2.988  -1.719 -0.077 H   HSO 20 
# 
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 
HSO N   CA  SING N N 1  
HSO N   HN1 SING N N 2  
HSO N   HN2 SING N N 3  
HSO CA  CB  SING N N 4  
HSO CA  C   SING N N 5  
HSO CA  HA  SING N N 6  
HSO CB  CG  SING N N 7  
HSO CB  HB1 SING N N 8  
HSO CB  HB2 SING N N 9  
HSO CG  ND1 SING Y N 10 
HSO CG  CD2 DOUB Y N 11 
HSO ND1 CE1 DOUB Y N 12 
HSO ND1 HD1 SING N N 13 
HSO CD2 NE2 SING Y N 14 
HSO CD2 HD2 SING N N 15 
HSO CE1 NE2 SING Y N 16 
HSO CE1 HE1 SING N N 17 
HSO NE2 HE2 SING N N 18 
HSO C   O   DOUB N N 19 
HSO C   H   SING N N 20 
# 
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 
HSO SMILES           ACDLabs              10.04 "O=CC(N)Cc1cnc[nH+]1"                                                                           
HSO InChI            InChI                1.02b "InChI=1/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m0/s1/fC6H10N3O/h8-9H/q+1" 
HSO InChIKey         InChI                1.02b VYOIELONWKIZJS-IHPOZFFZDZ                                                                       
HSO SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1c[nH]c[nH+]1)C=O"                                                                   
HSO SMILES           CACTVS               3.341 "N[CH](Cc1c[nH]c[nH+]1)C=O"                                                                     
HSO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c([nH+]c[nH]1)C[C@@H](C=O)N"                                                                 
HSO SMILES           "OpenEye OEToolkits" 1.5.0 "c1c([nH+]c[nH]1)CC(C=O)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 
HSO "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(2S)-2-amino-3-oxopropyl]-1H-imidazol-3-ium"  
HSO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(1H-imidazol-3-ium-4-yl)propanal" 
# 
