data_XIY
#

_chem_comp.id                                   XIY
_chem_comp.name                                 2-HYDROXYMETHYL-BENZOIMIDAZOLE
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H8 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        1H-BENZIMIDAZOL-2-YLMETHANOL
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-07-01
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       148.162
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XIY
_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       2XIY
_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
XIY  NG   NG   N  0  1  Y  N  N  -21.966  -35.290  -1.591  -0.548   1.305  -0.001  NG   XIY   1  
XIY  CD1  CD1  C  0  1  Y  N  N  -21.756  -34.165  -0.895  -1.440   0.358  -0.000  CD1  XIY   2  
XIY  NE1  NE1  N  0  1  Y  N  N  -22.072  -34.372   0.394  -0.831  -0.858  -0.000  NE1  XIY   3  
XIY  CE2  CE2  C  0  1  Y  N  N  -22.483  -35.638   0.519   0.532  -0.635  -0.001  CE2  XIY   4  
XIY  CZ2  CZ2  C  0  1  Y  N  N  -22.925  -36.378   1.613   1.647  -1.461  -0.000  CZ2  XIY   5  
XIY  CH2  CH2  C  0  1  Y  N  N  -23.299  -37.718   1.443   2.909  -0.905   0.000  CH2  XIY   6  
XIY  CZ3  CZ3  C  0  1  Y  N  N  -23.227  -38.301   0.174   3.070   0.473   0.001  CZ3  XIY   7  
XIY  CE3  CE3  C  0  1  Y  N  N  -22.781  -37.549  -0.924   1.984   1.302   0.001  CE3  XIY   8  
XIY  CD2  CD2  C  0  1  Y  N  N  -22.406  -36.221  -0.748   0.696   0.761  -0.001  CD2  XIY   9  
XIY  C    C    C  0  1  N  N  N  -21.243  -32.841  -1.461  -2.931   0.576   0.000  C    XIY  10  
XIY  O    O    O  0  1  N  N  N  -20.996  -31.920  -0.398  -3.598  -0.688   0.001  O    XIY  11  
XIY  HE1  HE1  H  0  1  N  N  N  -22.011  -33.698   1.130  -1.271  -1.722  -0.000  HE1  XIY  12  
XIY  HC1  HC1  H  0  1  N  N  N  -20.308  -33.019  -2.013  -3.216   1.137   0.890  HC1  XIY  13  
XIY  HC2  HC2  H  0  1  N  N  N  -22.001  -32.419  -2.137  -3.217   1.137  -0.890  HC2  XIY  14  
XIY  HZ2  HZ2  H  0  1  N  N  N  -22.979  -35.920   2.590   1.527  -2.534   0.000  HZ2  XIY  15  
XIY  HH2  HH2  H  0  1  N  N  N  -23.641  -38.297   2.288   3.778  -1.546   0.000  HH2  XIY  16  
XIY  HZ3  HZ3  H  0  1  N  N  N  -23.515  -39.333   0.038   4.064   0.895   0.001  HZ3  XIY  17  
XIY  HE3  HE3  H  0  1  N  N  N  -22.729  -38.001  -1.904   2.121   2.373   0.002  HE3  XIY  18  
XIY  H    H    H  0  1  N  N  N  -20.941  -32.392   0.424  -4.562  -0.624   0.001  H    XIY  19  
#   #
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
XIY  NG   CD1  DOUB  Y  N   1  
XIY  NG   CD2  SING  Y  N   2  
XIY  CD1  NE1  SING  Y  N   3  
XIY  CD1  C    SING  N  N   4  
XIY  NE1  CE2  SING  Y  N   5  
XIY  CE2  CZ2  DOUB  Y  N   6  
XIY  CE2  CD2  SING  Y  N   7  
XIY  CZ2  CH2  SING  Y  N   8  
XIY  CH2  CZ3  DOUB  Y  N   9  
XIY  CZ3  CE3  SING  Y  N  10  
XIY  CE3  CD2  DOUB  Y  N  11  
XIY  C    O    SING  N  N  12  
XIY  NE1  HE1  SING  N  N  13  
XIY  C    HC1  SING  N  N  14  
XIY  C    HC2  SING  N  N  15  
XIY  CZ2  HZ2  SING  N  N  16  
XIY  CH2  HH2  SING  N  N  17  
XIY  CZ3  HZ3  SING  N  N  18  
XIY  CE3  HE3  SING  N  N  19  
XIY  O    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
XIY  SMILES            ACDLabs               10.04  OCc2nc1ccccc1n2  
XIY  SMILES_CANONICAL  CACTVS                3.352  OCc1[nH]c2ccccc2n1  
XIY  SMILES            CACTVS                3.352  OCc1[nH]c2ccccc2n1  
XIY  SMILES_CANONICAL  "OpenEye OEToolkits"  1.6.1  "c1ccc2c(c1)[nH]c(n2)CO"  
XIY  SMILES            "OpenEye OEToolkits"  1.6.1  "c1ccc2c(c1)[nH]c(n2)CO"  
XIY  InChI             InChI                 1.03   "InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)"  
XIY  InChIKey          InChI                 1.03   IAJLTMBBAVVMQO-UHFFFAOYSA-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
XIY  "SYSTEMATIC NAME"  ACDLabs               10.04  1H-benzimidazol-2-ylmethanol  
XIY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  1H-benzimidazol-2-ylmethanol  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XIY  "Create component"      2010-07-01  EBI   
XIY  "Modify aromatic_flag"  2011-06-04  RCSB  
XIY  "Modify descriptor"     2011-06-04  RCSB  
XIY  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     XIY
_pdbx_chem_comp_synonyms.name        1H-BENZIMIDAZOL-2-YLMETHANOL
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
