data_OHJ
#

_chem_comp.id                                   OHJ
_chem_comp.name                                 "(2-butyl-1H-imidazol-4-yl)methanol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H14 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                       154.210
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OHJ
_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       6PG3
_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
OHJ  C10  C1   C  0  1  N  N  N  -24.037  -16.963  139.939   2.973  -1.233   0.223  C10  OHJ   1  
OHJ  C01  C2   C  0  1  N  N  N  -28.661  -10.794  143.571  -4.666  -1.136  -0.503  C01  OHJ   2  
OHJ  C02  C3   C  0  1  N  N  N  -27.285  -11.011  142.936  -3.855  -0.023   0.164  C02  OHJ   3  
OHJ  C03  C4   C  0  1  N  N  N  -27.291  -12.293  142.096  -2.368  -0.228  -0.131  C03  OHJ   4  
OHJ  C04  C5   C  0  1  N  N  N  -26.032  -12.502  141.285  -1.557   0.885   0.536  C04  OHJ   5  
OHJ  C05  C6   C  0  1  Y  N  N  -25.887  -13.883  140.679  -0.093   0.683   0.245  C05  OHJ   6  
OHJ  N06  N1   N  0  1  Y  N  N  -26.799  -14.543  139.931   0.733   1.596  -0.309  N06  OHJ   7  
OHJ  C07  C7   C  0  1  Y  N  N  -26.291  -15.734  139.529   1.973   1.022  -0.395  C07  OHJ   8  
OHJ  C08  C8   C  0  1  Y  N  N  -25.015  -15.807  140.088   1.862  -0.221   0.109  C08  OHJ   9  
OHJ  N09  N2   N  0  1  Y  N  N  -24.805  -14.653  140.774   0.590  -0.402   0.493  N09  OHJ  10  
OHJ  O11  O1   O  0  1  N  N  N  -24.598  -18.014  139.178   4.182  -0.672  -0.292  O11  OHJ  11  
OHJ  H1   H1   H  0  1  N  N  N  -23.776  -17.343  140.938   3.114  -1.502   1.270  H1   OHJ  12  
OHJ  H2   H2   H  0  1  N  N  N  -23.128  -16.601  139.436   2.713  -2.124  -0.349  H2   OHJ  13  
OHJ  H3   H3   H  0  1  N  N  N  -28.647   -9.872  144.171  -5.725  -0.990  -0.293  H3   OHJ  14  
OHJ  H4   H4   H  0  1  N  N  N  -29.420  -10.705  142.780  -4.502  -1.109  -1.581  H4   OHJ  15  
OHJ  H5   H5   H  0  1  N  N  N  -28.905  -11.649  144.218  -4.347  -2.102  -0.112  H5   OHJ  16  
OHJ  H6   H6   H  0  1  N  N  N  -26.528  -11.099  143.729  -4.174   0.943  -0.228  H6   OHJ  17  
OHJ  H7   H7   H  0  1  N  N  N  -27.042  -10.154  142.291  -4.019  -0.050   1.241  H7   OHJ  18  
OHJ  H8   H8   H  0  1  N  N  N  -28.145  -12.249  141.404  -2.050  -1.194   0.261  H8   OHJ  19  
OHJ  H9   H9   H  0  1  N  N  N  -27.412  -13.151  142.774  -2.204  -0.201  -1.208  H9   OHJ  20  
OHJ  H10  H10  H  0  1  N  N  N  -25.168  -12.325  141.943  -1.876   1.851   0.144  H10  OHJ  21  
OHJ  H11  H11  H  0  1  N  N  N  -26.027  -11.767  140.467  -1.721   0.858   1.613  H11  OHJ  22  
OHJ  H12  H12  H  0  1  N  N  N  -27.713  -14.203  139.707   0.492   2.492  -0.594  H12  OHJ  23  
OHJ  H13  H13  H  0  1  N  N  N  -26.774  -16.472  138.906   2.867   1.479  -0.792  H13  OHJ  24  
OHJ  H15  H15  H  0  1  N  N  N  -23.968  -18.721  139.101   4.942  -1.270  -0.250  H15  OHJ  25  
#   #
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
OHJ  O11  C10  SING  N  N   1  
OHJ  C07  N06  SING  Y  N   2  
OHJ  C07  C08  DOUB  Y  N   3  
OHJ  N06  C05  SING  Y  N   4  
OHJ  C10  C08  SING  N  N   5  
OHJ  C08  N09  SING  Y  N   6  
OHJ  C05  N09  DOUB  Y  N   7  
OHJ  C05  C04  SING  N  N   8  
OHJ  C04  C03  SING  N  N   9  
OHJ  C03  C02  SING  N  N  10  
OHJ  C02  C01  SING  N  N  11  
OHJ  C10  H1   SING  N  N  12  
OHJ  C10  H2   SING  N  N  13  
OHJ  C01  H3   SING  N  N  14  
OHJ  C01  H4   SING  N  N  15  
OHJ  C01  H5   SING  N  N  16  
OHJ  C02  H6   SING  N  N  17  
OHJ  C02  H7   SING  N  N  18  
OHJ  C03  H8   SING  N  N  19  
OHJ  C03  H9   SING  N  N  20  
OHJ  C04  H10  SING  N  N  21  
OHJ  C04  H11  SING  N  N  22  
OHJ  N06  H12  SING  N  N  23  
OHJ  C07  H13  SING  N  N  24  
OHJ  O11  H15  SING  N  N  25  
#   #
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
OHJ  SMILES            ACDLabs               12.01  "C(c1cnc(CCCC)n1)O"  
OHJ  InChI             InChI                 1.03   "InChI=1S/C8H14N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,11H,2-4,6H2,1H3,(H,9,10)"  
OHJ  InChIKey          InChI                 1.03   UZKBZGAMRJRWLR-UHFFFAOYSA-N  
OHJ  SMILES_CANONICAL  CACTVS                3.385  "CCCCc1[nH]cc(CO)n1"  
OHJ  SMILES            CACTVS                3.385  "CCCCc1[nH]cc(CO)n1"  
OHJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCc1[nH]cc(n1)CO"  
OHJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCc1[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
OHJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2-butyl-1H-imidazol-4-yl)methanol"  
OHJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2-butyl-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
OHJ  "Create component"  2019-06-25  RCSB  
OHJ  "Initial release"   2019-12-11  RCSB  
##
