data_OHG
#

_chem_comp.id                                   OHG
_chem_comp.name                                 "(2-methyl-1H-imidazol-4-yl)methanol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H8 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-25
_chem_comp.pdbx_modified_date                   2019-12-06
_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                       112.130
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OHG
_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       6PG4
_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
OHG  CAA  C1  C  0  1  N  N  N  48.554  -5.749  101.704   3.027   0.475   0.002  CAA  OHG   1  
OHG  CAB  C2  C  0  1  Y  N  N  49.925  -5.074  101.636   1.569   0.093   0.001  CAB  OHG   2  
OHG  NAC  N1  N  0  1  Y  N  N  50.683  -4.752  102.683   0.564   0.925  -0.002  NAC  OHG   3  
OHG  NAF  N2  N  0  1  Y  N  N  50.541  -4.690  100.493   1.087  -1.169  -0.001  NAF  OHG   4  
OHG  CAE  C3  C  0  1  Y  N  N  51.721  -4.148  100.838  -0.279  -1.080  -0.000  CAE  OHG   5  
OHG  CAD  C4  C  0  1  Y  N  N  51.795  -4.180  102.184  -0.584   0.232  -0.001  CAD  OHG   6  
OHG  CAG  C5  C  0  1  N  N  N  52.954  -3.638  103.088  -1.973   0.818  -0.000  CAG  OHG   7  
OHG  OAH  O1  O  0  1  N  N  N  54.109  -3.284  102.345  -2.936  -0.237   0.002  OAH  OHG   8  
OHG  H1   H1  H  0  1  N  N  N  48.286  -5.930  102.755   3.377   0.570   1.029  H1   OHG   9  
OHG  H2   H2  H  0  1  N  N  N  47.800  -5.095  101.241   3.605  -0.294  -0.510  H2   OHG  10  
OHG  H3   H3  H  0  1  N  N  N  48.590  -6.707  101.165   3.152   1.427  -0.515  H3   OHG  11  
OHG  H5   H5  H  0  1  N  N  N  50.184  -4.791   99.564   1.610  -1.985  -0.001  H5   OHG  12  
OHG  H6   H6  H  0  1  N  N  N  52.470  -3.760  100.164  -0.978  -1.903  -0.002  H6   OHG  13  
OHG  H7   H7  H  0  1  N  N  N  52.594  -2.748  103.625  -2.106   1.434   0.889  H7   OHG  14  
OHG  H8   H8  H  0  1  N  N  N  53.228  -4.418  103.814  -2.108   1.432  -0.891  H8   OHG  15  
OHG  H9   H9  H  0  1  N  N  N  54.780  -2.963  102.936  -3.853   0.067   0.002  H9   OHG  16  
#   #
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
OHG  NAF  CAE  SING  Y  N   1  
OHG  NAF  CAB  SING  Y  N   2  
OHG  CAE  CAD  DOUB  Y  N   3  
OHG  CAB  CAA  SING  N  N   4  
OHG  CAB  NAC  DOUB  Y  N   5  
OHG  CAD  NAC  SING  Y  N   6  
OHG  CAD  CAG  SING  N  N   7  
OHG  OAH  CAG  SING  N  N   8  
OHG  CAA  H1   SING  N  N   9  
OHG  CAA  H2   SING  N  N  10  
OHG  CAA  H3   SING  N  N  11  
OHG  NAF  H5   SING  N  N  12  
OHG  CAE  H6   SING  N  N  13  
OHG  CAG  H7   SING  N  N  14  
OHG  CAG  H8   SING  N  N  15  
OHG  OAH  H9   SING  N  N  16  
#   #
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
OHG  SMILES            ACDLabs               12.01  "Cc1nc(cn1)CO"  
OHG  InChI             InChI                 1.03   "InChI=1S/C5H8N2O/c1-4-6-2-5(3-8)7-4/h2,8H,3H2,1H3,(H,6,7)"  
OHG  InChIKey          InChI                 1.03   MQRMTENGXFRETM-UHFFFAOYSA-N  
OHG  SMILES_CANONICAL  CACTVS                3.385  "Cc1[nH]cc(CO)n1"  
OHG  SMILES            CACTVS                3.385  "Cc1[nH]cc(CO)n1"  
OHG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1[nH]cc(n1)CO"  
OHG  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1[nH]cc(n1)CO"  
#   #
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
OHG  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2-methyl-1H-imidazol-4-yl)methanol"  
OHG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2-methyl-1~{H}-imidazol-4-yl)methanol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OHG  "Create component"  2019-06-25  RCSB  
OHG  "Initial release"   2019-12-11  RCSB  
##
