data_OHV
#

_chem_comp.id                                   OHV
_chem_comp.name                                 "benzyl {4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H21 N3 O3"
_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                       303.356
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OHV
_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       6PG5
_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
OHV  C10  C1   C  0  1  N  N  N  23.300  73.799  5.190   -0.043   0.450  -0.069  C10  OHV   1  
OHV  C15  C2   C  0  1  Y  N  N  19.357  78.311  6.343    6.030   0.305  -0.186  C15  OHV   2  
OHV  C17  C3   C  0  1  Y  N  N  17.508  79.766  5.647    7.849  -0.259   1.265  C17  OHV   3  
OHV  C20  C4   C  0  1  Y  N  N  20.194  79.439  6.336    6.595  -0.458  -1.191  C20  OHV   4  
OHV  O01  O1   O  0  1  N  N  N  15.991  68.511  5.056   -9.203   0.582  -0.468  O01  OHV   5  
OHV  C02  C5   C  0  1  N  N  N  17.066  68.856  5.934   -8.334  -0.502  -0.803  C02  OHV   6  
OHV  C03  C6   C  0  1  Y  N  N  18.160  69.414  5.083   -6.983  -0.275  -0.174  C03  OHV   7  
OHV  C04  C7   C  0  1  Y  N  N  18.294  69.470  3.704   -6.620   0.770   0.594  C04  OHV   8  
OHV  N05  N1   N  0  1  Y  N  N  19.498  70.123  3.389   -5.342   0.593   0.958  N05  OHV   9  
OHV  C06  C8   C  0  1  Y  N  N  20.084  70.470  4.556   -4.898  -0.522   0.445  C06  OHV  10  
OHV  C07  C9   C  0  1  N  N  N  21.429  71.187  4.811   -3.509  -1.079   0.621  C07  OHV  11  
OHV  C08  C10  C  0  1  N  N  N  21.910  72.123  3.714   -2.481  -0.032   0.187  C08  OHV  12  
OHV  C09  C11  C  0  1  N  N  N  23.302  72.797  4.011   -1.071  -0.597   0.366  C09  OHV  13  
OHV  N11  N2   N  0  1  N  N  N  22.347  74.808  5.032    1.307  -0.091   0.102  N11  OHV  14  
OHV  C12  C12  C  0  1  N  N  N  21.368  75.131  5.934    2.380   0.659  -0.219  C12  OHV  15  
OHV  O13  O2   O  0  1  N  N  N  20.650  76.291  5.661    3.621   0.162  -0.062  O13  OHV  16  
OHV  C14  C13  C  0  1  N  N  N  19.891  76.925  6.686    4.729   1.026  -0.428  C14  OHV  17  
OHV  C16  C14  C  0  1  Y  N  N  18.006  78.500  5.976    6.655   0.402   1.043  C16  OHV  18  
OHV  C18  C15  C  0  1  Y  N  N  18.357  80.881  5.661    8.416  -1.018   0.259  C18  OHV  19  
OHV  C19  C16  C  0  1  Y  N  N  19.703  80.707  6.005    7.788  -1.119  -0.969  C19  OHV  20  
OHV  O21  O3   O  0  1  N  N  N  21.087  74.461  6.910    2.226   1.785  -0.650  O21  OHV  21  
OHV  N22  N3   N  0  1  Y  N  N  19.293  70.066  5.623   -5.891  -1.095  -0.268  N22  OHV  22  
OHV  H1   H1   H  0  1  N  N  N  23.083  73.251  6.119   -0.203   0.703  -1.117  H1   OHV  23  
OHV  H2   H2   H  0  1  N  N  N  24.295  74.262  5.262   -0.156   1.345   0.542  H2   OHV  24  
OHV  H3   H3   H  0  1  N  N  N  16.468  79.884  5.382    8.340  -0.180   2.224  H3   OHV  25  
OHV  H4   H4   H  0  1  N  N  N  21.237  79.325  6.591    6.104  -0.537  -2.149  H4   OHV  26  
OHV  H5   H5   H  0  1  N  N  N  15.272  68.151  5.561  -10.092   0.503  -0.840  H5   OHV  27  
OHV  H6   H6   H  0  1  N  N  N  16.732  69.609  6.663   -8.757  -1.435  -0.430  H6   OHV  28  
OHV  H7   H7   H  0  1  N  N  N  17.421  67.962  6.467   -8.226  -0.559  -1.886  H7   OHV  29  
OHV  H8   H8   H  0  1  N  N  N  17.588  69.076  2.988   -7.249   1.604   0.868  H8   OHV  30  
OHV  H10  H10  H  0  1  N  N  N  22.199  70.415  4.954   -3.349  -1.332   1.669  H10  OHV  31  
OHV  H11  H11  H  0  1  N  N  N  21.325  71.777  5.734   -3.396  -1.974   0.010  H11  OHV  32  
OHV  H12  H12  H  0  1  N  N  N  21.161  72.918  3.585   -2.641   0.221  -0.861  H12  OHV  33  
OHV  H13  H13  H  0  1  N  N  N  21.997  71.547  2.781   -2.594   0.863   0.798  H13  OHV  34  
OHV  H14  H14  H  0  1  N  N  N  24.026  72.001  4.240   -0.958  -1.493  -0.246  H14  OHV  35  
OHV  H15  H15  H  0  1  N  N  N  23.622  73.334  3.106   -0.911  -0.850   1.414  H15  OHV  36  
OHV  H16  H16  H  0  1  N  N  N  22.383  75.341  4.187    1.430  -0.990   0.447  H16  OHV  37  
OHV  H17  H17  H  0  1  N  N  N  19.032  76.279  6.921    4.698   1.933   0.177  H17  OHV  38  
OHV  H18  H18  H  0  1  N  N  N  20.533  77.019  7.574    4.650   1.290  -1.483  H18  OHV  39  
OHV  H19  H19  H  0  1  N  N  N  17.342  77.648  5.949    6.212   0.995   1.829  H19  OHV  40  
OHV  H20  H20  H  0  1  N  N  N  17.978  81.861  5.410    9.349  -1.534   0.432  H20  OHV  41  
OHV  H21  H21  H  0  1  N  N  N  20.368  81.558  6.015    8.231  -1.712  -1.755  H21  OHV  42  
OHV  H22  H22  H  0  1  N  N  N  19.488  70.209  6.593   -5.841  -1.934  -0.754  H22  OHV  43  
#   #
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
OHV  N05  C04  SING  Y  N   1  
OHV  N05  C06  DOUB  Y  N   2  
OHV  C04  C03  DOUB  Y  N   3  
OHV  C08  C09  SING  N  N   4  
OHV  C08  C07  SING  N  N   5  
OHV  C09  C10  SING  N  N   6  
OHV  C06  C07  SING  N  N   7  
OHV  C06  N22  SING  Y  N   8  
OHV  N11  C10  SING  N  N   9  
OHV  N11  C12  SING  N  N  10  
OHV  O01  C02  SING  N  N  11  
OHV  C03  N22  SING  Y  N  12  
OHV  C03  C02  SING  N  N  13  
OHV  C17  C18  DOUB  Y  N  14  
OHV  C17  C16  SING  Y  N  15  
OHV  O13  C12  SING  N  N  16  
OHV  O13  C14  SING  N  N  17  
OHV  C18  C19  SING  Y  N  18  
OHV  C12  O21  DOUB  N  N  19  
OHV  C16  C15  DOUB  Y  N  20  
OHV  C19  C20  DOUB  Y  N  21  
OHV  C20  C15  SING  Y  N  22  
OHV  C15  C14  SING  N  N  23  
OHV  C10  H1   SING  N  N  24  
OHV  C10  H2   SING  N  N  25  
OHV  C17  H3   SING  N  N  26  
OHV  C20  H4   SING  N  N  27  
OHV  O01  H5   SING  N  N  28  
OHV  C02  H6   SING  N  N  29  
OHV  C02  H7   SING  N  N  30  
OHV  C04  H8   SING  N  N  31  
OHV  C07  H10  SING  N  N  32  
OHV  C07  H11  SING  N  N  33  
OHV  C08  H12  SING  N  N  34  
OHV  C08  H13  SING  N  N  35  
OHV  C09  H14  SING  N  N  36  
OHV  C09  H15  SING  N  N  37  
OHV  N11  H16  SING  N  N  38  
OHV  C14  H17  SING  N  N  39  
OHV  C14  H18  SING  N  N  40  
OHV  C16  H19  SING  N  N  41  
OHV  C18  H20  SING  N  N  42  
OHV  C19  H21  SING  N  N  43  
OHV  N22  H22  SING  N  N  44  
#   #
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
OHV  SMILES            ACDLabs               12.01  "C(CCCc1ncc(CO)n1)NC(=O)OCc2ccccc2"  
OHV  InChI             InChI                 1.03   "InChI=1S/C16H21N3O3/c20-11-14-10-18-15(19-14)8-4-5-9-17-16(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,10,20H,4-5,8-9,11-12H2,(H,17,21)(H,18,19)"  
OHV  InChIKey          InChI                 1.03   NIZFBMMWDHTIBI-UHFFFAOYSA-N  
OHV  SMILES_CANONICAL  CACTVS                3.385  "OCc1[nH]c(CCCCNC(=O)OCc2ccccc2)nc1"  
OHV  SMILES            CACTVS                3.385  "OCc1[nH]c(CCCCNC(=O)OCc2ccccc2)nc1"  
OHV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)COC(=O)NCCCCc2[nH]c(cn2)CO"  
OHV  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)COC(=O)NCCCCc2[nH]c(cn2)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
OHV  "SYSTEMATIC NAME"  ACDLabs               12.01  "benzyl {4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate"  
OHV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(phenylmethyl) ~{N}-[4-[5-(hydroxymethyl)-1~{H}-imidazol-2-yl]butyl]carbamate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OHV  "Create component"  2019-06-25  RCSB  
OHV  "Initial release"   2019-12-11  RCSB  
##
