data_OH4
#

_chem_comp.id                                   OH4
_chem_comp.name                                 "{2-[(3S)-3-methoxy-3-phenylpropyl]-1H-imidazol-4-yl}methanol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H18 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-24
_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                       246.305
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OH4
_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       6PG7
_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
OH4  N12  N1   N  0  1  Y  N  N  20.414   5.071  -3.448  -3.044   0.928   1.325  N12  OH4   1  
OH4  C13  C1   C  0  1  Y  N  N  16.225   8.315  -3.160   2.760  -0.125   0.160  C13  OH4   2  
OH4  C15  C2   C  0  1  Y  N  N  16.224   9.104  -0.861   4.124  -1.658  -1.074  C15  OH4   3  
OH4  C17  C3   C  0  1  Y  N  N  14.204   8.215  -1.850   4.299  -1.552   1.312  C17  OH4   4  
OH4  C01  C4   C  0  1  N  N  N  15.946  10.099  -5.418   2.719   2.899  -0.783  C01  OH4   5  
OH4  O02  O1   O  0  1  N  N  N  17.105   9.347  -5.100   1.845   1.783  -0.967  O02  OH4   6  
OH4  C03  C5   C  0  1  N  N  S  16.931   8.081  -4.500   1.709   0.955   0.190  C03  OH4   7  
OH4  C04  C6   C  0  1  N  N  N  18.326   7.445  -4.441   0.319   0.315   0.198  C04  OH4   8  
OH4  C05  C7   C  0  1  N  N  N  18.337   5.931  -4.624  -0.743   1.404   0.353  C05  OH4   9  
OH4  C06  C8   C  0  1  Y  N  N  19.736   5.340  -4.564  -2.112   0.773   0.361  C06  OH4  10  
OH4  N07  N2   N  0  1  Y  N  N  20.511   4.994  -5.625  -2.592  -0.014  -0.563  N07  OH4  11  
OH4  C08  C9   C  0  1  Y  N  N  21.661   4.516  -5.156  -3.836  -0.386  -0.225  C08  OH4  12  
OH4  C09  C10  C  0  1  N  N  N  22.820   4.005  -6.019  -4.737  -1.292  -1.023  C09  OH4  13  
OH4  O10  O2   O  0  1  N  N  N  23.827   3.407  -5.234  -5.980  -1.452  -0.337  O10  OH4  14  
OH4  C11  C11  C  0  1  Y  N  N  21.592   4.574  -3.775  -4.135   0.188   0.956  C11  OH4  15  
OH4  C14  C12  C  0  1  Y  N  N  16.894   8.878  -2.062   3.156  -0.671  -1.046  C14  OH4  16  
OH4  C16  C13  C  0  1  Y  N  N  14.882   8.769  -0.752   4.696  -2.098   0.105  C16  OH4  17  
OH4  C18  C14  C  0  1  Y  N  N  14.874   7.991  -3.053   3.331  -0.565   1.339  C18  OH4  18  
OH4  H1   H1   H  0  1  N  N  N  20.084   5.221  -2.516  -2.956   1.460   2.131  H1   OH4  19  
OH4  H2   H2   H  0  1  N  N  N  16.746   9.537  -0.021   4.434  -2.084  -2.016  H2   OH4  20  
OH4  H3   H3   H  0  1  N  N  N  13.158   7.961  -1.763   4.747  -1.895   2.233  H3   OH4  21  
OH4  H4   H4   H  0  1  N  N  N  16.242  11.054  -5.876   2.768   3.478  -1.705  H4   OH4  22  
OH4  H5   H5   H  0  1  N  N  N  15.323   9.531  -6.125   2.339   3.529   0.021  H5   OH4  23  
OH4  H6   H6   H  0  1  N  N  N  15.373  10.295  -4.500   3.715   2.541  -0.525  H6   OH4  24  
OH4  H7   H7   H  0  1  N  N  N  16.286   7.449  -5.129   1.835   1.560   1.087  H7   OH4  25  
OH4  H8   H8   H  0  1  N  N  N  18.768   7.676  -3.461   0.159  -0.218  -0.740  H8   OH4  26  
OH4  H9   H9   H  0  1  N  N  N  18.942   7.892  -5.236   0.247  -0.385   1.030  H9   OH4  27  
OH4  H10  H10  H  0  1  N  N  N  17.896   5.692  -5.603  -0.584   1.937   1.290  H10  OH4  28  
OH4  H11  H11  H  0  1  N  N  N  17.729   5.476  -3.828  -0.671   2.104  -0.479  H11  OH4  29  
OH4  H13  H13  H  0  1  N  N  N  23.254   4.851  -6.572  -4.917  -0.853  -2.004  H13  OH4  30  
OH4  H14  H14  H  0  1  N  N  N  22.434   3.261  -6.731  -4.260  -2.265  -1.142  H14  OH4  31  
OH4  H15  H15  H  0  1  N  N  N  24.529   3.102  -5.797  -6.611  -2.025  -0.794  H15  OH4  32  
OH4  H16  H16  H  0  1  N  N  N  22.365   4.267  -3.087  -5.061   0.089   1.504  H16  OH4  33  
OH4  H17  H17  H  0  1  N  N  N  17.938   9.139  -2.149   2.709  -0.327  -1.967  H17  OH4  34  
OH4  H18  H18  H  0  1  N  N  N  14.358   8.934   0.178   5.453  -2.868   0.084  H18  OH4  35  
OH4  H19  H19  H  0  1  N  N  N  14.348   7.569  -3.897   3.022  -0.138   2.282  H19  OH4  36  
#   #
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
OH4  C09  O10  SING  N  N   1  
OH4  C09  C08  SING  N  N   2  
OH4  N07  C08  SING  Y  N   3  
OH4  N07  C06  DOUB  Y  N   4  
OH4  C01  O02  SING  N  N   5  
OH4  C08  C11  DOUB  Y  N   6  
OH4  O02  C03  SING  N  N   7  
OH4  C05  C06  SING  N  N   8  
OH4  C05  C04  SING  N  N   9  
OH4  C06  N12  SING  Y  N  10  
OH4  C03  C04  SING  N  N  11  
OH4  C03  C13  SING  N  N  12  
OH4  C11  N12  SING  Y  N  13  
OH4  C13  C18  DOUB  Y  N  14  
OH4  C13  C14  SING  Y  N  15  
OH4  C18  C17  SING  Y  N  16  
OH4  C14  C15  DOUB  Y  N  17  
OH4  C17  C16  DOUB  Y  N  18  
OH4  C15  C16  SING  Y  N  19  
OH4  N12  H1   SING  N  N  20  
OH4  C15  H2   SING  N  N  21  
OH4  C17  H3   SING  N  N  22  
OH4  C01  H4   SING  N  N  23  
OH4  C01  H5   SING  N  N  24  
OH4  C01  H6   SING  N  N  25  
OH4  C03  H7   SING  N  N  26  
OH4  C04  H8   SING  N  N  27  
OH4  C04  H9   SING  N  N  28  
OH4  C05  H10  SING  N  N  29  
OH4  C05  H11  SING  N  N  30  
OH4  C09  H13  SING  N  N  31  
OH4  C09  H14  SING  N  N  32  
OH4  O10  H15  SING  N  N  33  
OH4  C11  H16  SING  N  N  34  
OH4  C14  H17  SING  N  N  35  
OH4  C16  H18  SING  N  N  36  
OH4  C18  H19  SING  N  N  37  
#   #
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
OH4  SMILES            ACDLabs               12.01  "n2c(CCC(c1ccccc1)OC)nc(c2)CO"  
OH4  InChI             InChI                 1.03   "InChI=1S/C14H18N2O2/c1-18-13(11-5-3-2-4-6-11)7-8-14-15-9-12(10-17)16-14/h2-6,9,13,17H,7-8,10H2,1H3,(H,15,16)/t13-/m0/s1"  
OH4  InChIKey          InChI                 1.03   CXHFIZNFHVDWKU-ZDUSSCGKSA-N  
OH4  SMILES_CANONICAL  CACTVS                3.385  "CO[C@@H](CCc1[nH]cc(CO)n1)c2ccccc2"  
OH4  SMILES            CACTVS                3.385  "CO[CH](CCc1[nH]cc(CO)n1)c2ccccc2"  
OH4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CO[C@@H](CCc1[nH]cc(n1)CO)c2ccccc2"  
OH4  SMILES            "OpenEye OEToolkits"  2.0.7  "COC(CCc1[nH]cc(n1)CO)c2ccccc2"  
#   #
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
OH4  "SYSTEMATIC NAME"  ACDLabs               12.01  "{2-[(3S)-3-methoxy-3-phenylpropyl]-1H-imidazol-4-yl}methanol"  
OH4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[2-[(3~{S})-3-methoxy-3-phenyl-propyl]-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
OH4  "Create component"  2019-06-24  RCSB  
OH4  "Initial release"   2019-12-11  RCSB  
##
