data_OH1
#

_chem_comp.id                                   OH1
_chem_comp.name                                 "N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H19 N3 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                       273.330
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OH1
_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       6PG9
_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
OH1  C10  C1   C  0  1  N  N  N  18.524  -87.676  29.378  -0.947   0.412   0.182  C10  OH1   1  
OH1  C13  C2   C  0  1  Y  N  N  21.133  -88.257  32.229  -4.744   0.296   0.039  C13  OH1   2  
OH1  C15  C3   C  0  1  Y  N  N  21.596  -90.147  33.638  -7.109   0.715   0.065  C15  OH1   3  
OH1  C17  C4   C  0  1  Y  N  N  22.626  -88.045  34.109  -6.285  -1.477  -0.458  C17  OH1   4  
OH1  O01  O1   O  0  1  N  N  N  26.060  -85.691  24.805   7.879   1.143  -0.070  O01  OH1   5  
OH1  C02  C5   C  0  1  N  N  N  24.941  -85.081  25.426   6.617   1.315  -0.718  C02  OH1   6  
OH1  C03  C6   C  0  1  Y  N  N  23.755  -86.043  25.612   5.656   0.261  -0.231  C03  OH1   7  
OH1  C04  C7   C  0  1  Y  N  N  23.611  -87.309  25.075   5.924  -0.697   0.676  C04  OH1   8  
OH1  N05  N1   N  0  1  Y  N  N  22.428  -87.778  25.460   4.780  -1.434   0.825  N05  OH1   9  
OH1  C06  C8   C  0  1  Y  N  N  21.840  -86.862  26.260   3.852  -0.900   0.002  C06  OH1  10  
OH1  C07  C9   C  0  1  N  N  N  20.459  -86.996  26.930   2.437  -1.392  -0.162  C07  OH1  11  
OH1  C08  C10  C  0  1  N  N  N  20.136  -88.393  27.527   1.463  -0.240   0.094  C08  OH1  12  
OH1  C09  C11  C  0  1  N  N  N  18.695  -88.484  28.089   0.027  -0.740  -0.074  C09  OH1  13  
OH1  N11  N2   N  0  1  N  N  N  19.271  -88.286  30.464  -2.323  -0.067   0.022  N11  OH1  14  
OH1  C12  C12  C  0  1  N  N  N  20.378  -87.621  31.064  -3.356   0.780   0.200  C12  OH1  15  
OH1  C14  C13  C  0  1  Y  N  N  20.948  -89.582  32.539  -5.816   1.171   0.223  C14  OH1  16  
OH1  C16  C14  C  0  1  Y  N  N  22.438  -89.375  34.423  -7.343  -0.606  -0.275  C16  OH1  17  
OH1  C18  C15  C  0  1  Y  N  N  21.970  -87.470  33.009  -4.987  -1.035  -0.304  C18  OH1  18  
OH1  O19  O2   O  0  1  N  N  N  20.659  -86.539  30.717  -3.147   1.941   0.494  O19  OH1  19  
OH1  N20  N3   N  0  1  Y  N  N  22.670  -85.818  26.340   4.381   0.117  -0.622  N20  OH1  20  
OH1  H1   H1   H  0  1  N  N  N  18.893  -86.653  29.215  -0.809   0.786   1.196  H1   OH1  21  
OH1  H2   H2   H  0  1  N  N  N  17.458  -87.643  29.646  -0.757   1.214  -0.531  H2   OH1  22  
OH1  H3   H3   H  0  1  N  N  N  21.441  -91.189  33.878  -7.939   1.390   0.207  H3   OH1  23  
OH1  H4   H4   H  0  1  N  N  N  23.284  -87.440  34.715  -6.474  -2.507  -0.724  H4   OH1  24  
OH1  H5   H5   H  0  1  N  N  N  26.759  -85.054  24.716   8.549   1.789  -0.336  H5   OH1  25  
OH1  H6   H6   H  0  1  N  N  N  25.249  -84.709  26.415   6.221   2.303  -0.485  H6   OH1  26  
OH1  H7   H7   H  0  1  N  N  N  24.612  -84.236  24.803   6.746   1.219  -1.796  H7   OH1  27  
OH1  H8   H8   H  0  1  N  N  N  24.330  -87.824  24.455   6.862  -0.854   1.188  H8   OH1  28  
OH1  H9   H9   H  0  1  N  N  N  22.038  -88.662  25.201   4.659  -2.197   1.411  H9   OH1  29  
OH1  H10  H10  H  0  1  N  N  N  20.405  -86.259  27.745   2.298  -1.767  -1.176  H10  OH1  30  
OH1  H11  H11  H  0  1  N  N  N  19.693  -86.765  26.175   2.246  -2.194   0.551  H11  OH1  31  
OH1  H12  H12  H  0  1  N  N  N  20.254  -89.149  26.737   1.602   0.134   1.108  H12  OH1  32  
OH1  H13  H13  H  0  1  N  N  N  20.845  -88.600  28.342   1.654   0.562  -0.619  H13  OH1  33  
OH1  H14  H14  H  0  1  N  N  N  17.995  -88.098  27.333  -0.164  -1.542   0.639  H14  OH1  34  
OH1  H15  H15  H  0  1  N  N  N  18.463  -89.539  28.299  -0.112  -1.115  -1.088  H15  OH1  35  
OH1  H16  H16  H  0  1  N  N  N  19.003  -89.190  30.797  -2.490  -0.993  -0.212  H16  OH1  36  
OH1  H17  H17  H  0  1  N  N  N  20.297  -90.190  31.929  -5.635   2.202   0.488  H17  OH1  37  
OH1  H18  H18  H  0  1  N  N  N  22.942  -89.811  35.273  -8.357  -0.958  -0.397  H18  OH1  38  
OH1  H19  H19  H  0  1  N  N  N  22.115  -86.426  32.772  -4.162  -1.716  -0.448  H19  OH1  39  
#   #
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
OH1  O01  C02  SING  N  N   1  
OH1  C04  N05  SING  Y  N   2  
OH1  C04  C03  DOUB  Y  N   3  
OH1  C02  C03  SING  N  N   4  
OH1  N05  C06  SING  Y  N   5  
OH1  C03  N20  SING  Y  N   6  
OH1  C06  N20  DOUB  Y  N   7  
OH1  C06  C07  SING  N  N   8  
OH1  C07  C08  SING  N  N   9  
OH1  C08  C09  SING  N  N  10  
OH1  C09  C10  SING  N  N  11  
OH1  C10  N11  SING  N  N  12  
OH1  N11  C12  SING  N  N  13  
OH1  O19  C12  DOUB  N  N  14  
OH1  C12  C13  SING  N  N  15  
OH1  C13  C14  DOUB  Y  N  16  
OH1  C13  C18  SING  Y  N  17  
OH1  C14  C15  SING  Y  N  18  
OH1  C18  C17  DOUB  Y  N  19  
OH1  C15  C16  DOUB  Y  N  20  
OH1  C17  C16  SING  Y  N  21  
OH1  C10  H1   SING  N  N  22  
OH1  C10  H2   SING  N  N  23  
OH1  C15  H3   SING  N  N  24  
OH1  C17  H4   SING  N  N  25  
OH1  O01  H5   SING  N  N  26  
OH1  C02  H6   SING  N  N  27  
OH1  C02  H7   SING  N  N  28  
OH1  C04  H8   SING  N  N  29  
OH1  N05  H9   SING  N  N  30  
OH1  C07  H10  SING  N  N  31  
OH1  C07  H11  SING  N  N  32  
OH1  C08  H12  SING  N  N  33  
OH1  C08  H13  SING  N  N  34  
OH1  C09  H14  SING  N  N  35  
OH1  C09  H15  SING  N  N  36  
OH1  N11  H16  SING  N  N  37  
OH1  C14  H17  SING  N  N  38  
OH1  C16  H18  SING  N  N  39  
OH1  C18  H19  SING  N  N  40  
#   #
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
OH1  SMILES            ACDLabs               12.01  "C(NC(c1ccccc1)=O)CCCc2ncc(CO)n2"  
OH1  InChI             InChI                 1.03   "InChI=1S/C15H19N3O2/c19-11-13-10-17-14(18-13)8-4-5-9-16-15(20)12-6-2-1-3-7-12/h1-3,6-7,10,19H,4-5,8-9,11H2,(H,16,20)(H,17,18)"  
OH1  InChIKey          InChI                 1.03   JCUWYBMNDMMIAC-UHFFFAOYSA-N  
OH1  SMILES_CANONICAL  CACTVS                3.385  "OCc1c[nH]c(CCCCNC(=O)c2ccccc2)n1"  
OH1  SMILES            CACTVS                3.385  "OCc1c[nH]c(CCCCNC(=O)c2ccccc2)n1"  
OH1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(=O)NCCCCc2[nH]cc(n2)CO"  
OH1  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(=O)NCCCCc2[nH]cc(n2)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
OH1  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}benzamide"  
OH1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[4-[4-(hydroxymethyl)-1~{H}-imidazol-2-yl]butyl]benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OH1  "Create component"  2019-06-24  RCSB  
OH1  "Initial release"   2019-12-11  RCSB  
##
