data_OJJ
#

_chem_comp.id                                   OJJ
_chem_comp.name                                 "methyl benzyl{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H23 N3 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-26
_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                       317.383
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OJJ
_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       6PGC
_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
OJJ  O01  O1   O  0  1  N  N  N  24.129   3.464  -5.034  -7.900   0.990   1.217  O01  OJJ   1  
OJJ  C02  C1   C  0  1  N  N  N  23.053   3.933  -5.815  -6.701   0.315   1.601  C02  OJJ   2  
OJJ  C03  C2   C  0  1  Y  N  N  21.876   4.404  -4.963  -5.781   0.210   0.413  C03  OJJ   3  
OJJ  C04  C3   C  0  1  Y  N  N  21.709   4.420  -3.599  -6.032   0.675  -0.826  C04  OJJ   4  
OJJ  N05  N1   N  0  1  Y  N  N  20.512   4.970  -3.359  -4.938   0.371  -1.592  N05  OJJ   5  
OJJ  C06  C4   C  0  1  Y  N  N  19.945   5.277  -4.527  -4.057  -0.269  -0.794  C06  OJJ   6  
OJJ  C07  C5   C  0  1  N  N  N  18.574   5.888  -4.770  -2.707  -0.790  -1.216  C07  OJJ   7  
OJJ  C08  C6   C  0  1  N  N  N  18.164   6.926  -3.711  -1.627  -0.208  -0.302  C08  OJJ   8  
OJJ  C09  C7   C  0  1  N  N  N  16.820   7.598  -4.011  -0.257  -0.737  -0.730  C09  OJJ   9  
OJJ  C10  C8   C  0  1  N  N  N  16.808   8.476  -5.282   0.823  -0.155   0.184  C10  OJJ  10  
OJJ  N11  N2   N  0  1  N  N  N  17.564   9.706  -5.104   2.135  -0.661  -0.227  N11  OJJ  11  
OJJ  C12  C9   C  0  1  N  N  N  18.742   9.990  -5.915   2.615  -1.802   0.308  C12  OJJ  12  
OJJ  O13  O2   O  0  1  N  N  N  19.577  11.059  -5.588   3.820  -2.267  -0.069  O13  OJJ  13  
OJJ  C14  C10  C  0  1  N  N  N  20.273  11.613  -6.678   4.273  -3.501   0.548  C14  OJJ  14  
OJJ  O15  O3   O  0  1  N  N  N  19.031   9.353  -6.854   1.959  -2.410   1.131  O15  OJJ  15  
OJJ  C16  C11  C  0  1  N  N  N  17.165  10.641  -4.041   2.925   0.072  -1.218  C16  OJJ  16  
OJJ  C17  C12  C  0  1  Y  N  N  15.709  11.123  -4.137   3.810   1.070  -0.517  C17  OJJ  17  
OJJ  C18  C13  C  0  1  Y  N  N  14.704  10.583  -3.300   5.081   0.704  -0.115  C18  OJJ  18  
OJJ  C19  C14  C  0  1  Y  N  N  13.387  11.044  -3.383   5.893   1.619   0.529  C19  OJJ  19  
OJJ  C20  C15  C  0  1  Y  N  N  13.086  12.057  -4.300   5.434   2.900   0.771  C20  OJJ  20  
OJJ  C21  C16  C  0  1  Y  N  N  14.085  12.601  -5.129   4.163   3.266   0.368  C21  OJJ  21  
OJJ  C22  C17  C  0  1  Y  N  N  15.392  12.142  -5.046   3.353   2.353  -0.281  C22  OJJ  22  
OJJ  N23  N3   N  0  1  Y  N  N  20.779   4.918  -5.512  -4.565  -0.357   0.405  N23  OJJ  23  
OJJ  H1   H1   H  0  1  N  N  N  24.835   3.183  -5.604  -8.541   1.094   1.934  H1   OJJ  24  
OJJ  H2   H2   H  0  1  N  N  N  23.404   4.775  -6.430  -6.207   0.874   2.395  H2   OJJ  25  
OJJ  H3   H3   H  0  1  N  N  N  22.711   3.118  -6.470  -6.947  -0.685   1.960  H3   OJJ  26  
OJJ  H4   H4   H  0  1  N  N  N  22.410   4.058  -2.861  -6.924   1.188  -1.153  H4   OJJ  27  
OJJ  H5   H5   H  0  1  N  N  N  20.111   5.125  -2.456  -4.819   0.577  -2.532  H5   OJJ  28  
OJJ  H6   H6   H  0  1  N  N  N  18.582   6.380  -5.754  -2.698  -1.877  -1.143  H6   OJJ  29  
OJJ  H7   H7   H  0  1  N  N  N  17.828   5.079  -4.771  -2.510  -0.493  -2.246  H7   OJJ  30  
OJJ  H8   H8   H  0  1  N  N  N  18.092   6.421  -2.736  -1.636   0.879  -0.375  H8   OJJ  31  
OJJ  H9   H9   H  0  1  N  N  N  18.941   7.704  -3.665  -1.825  -0.504   0.728  H9   OJJ  32  
OJJ  H10  H10  H  0  1  N  N  N  16.555   8.233  -3.153  -0.248  -1.824  -0.657  H10  OJJ  33  
OJJ  H11  H11  H  0  1  N  N  N  16.062   6.810  -4.131  -0.059  -0.440  -1.760  H11  OJJ  34  
OJJ  H12  H12  H  0  1  N  N  N  15.767   8.732  -5.527   0.814   0.932   0.111  H12  OJJ  35  
OJJ  H13  H13  H  0  1  N  N  N  17.250   7.905  -6.112   0.625  -0.452   1.214  H13  OJJ  36  
OJJ  H14  H14  H  0  1  N  N  N  20.902  12.444  -6.328   3.568  -4.300   0.323  H14  OJJ  37  
OJJ  H15  H15  H  0  1  N  N  N  20.908  10.841  -7.138   5.256  -3.763   0.157  H15  OJJ  38  
OJJ  H16  H16  H  0  1  N  N  N  19.553  11.986  -7.421   4.337  -3.365   1.628  H16  OJJ  39  
OJJ  H17  H17  H  0  1  N  N  N  17.298  10.138  -3.072   3.543  -0.629  -1.781  H17  OJJ  40  
OJJ  H18  H18  H  0  1  N  N  N  17.823  11.521  -4.091   2.257   0.596  -1.901  H18  OJJ  41  
OJJ  H19  H19  H  0  1  N  N  N  14.957   9.808  -2.591   5.440  -0.297  -0.303  H19  OJJ  42  
OJJ  H20  H20  H  0  1  N  N  N  12.617  10.626  -2.752   6.886   1.333   0.844  H20  OJJ  43  
OJJ  H21  H21  H  0  1  N  N  N  12.074  12.426  -4.373   6.068   3.615   1.274  H21  OJJ  44  
OJJ  H22  H22  H  0  1  N  N  N  13.833  13.380  -5.833   3.806   4.269   0.553  H22  OJJ  45  
OJJ  H23  H23  H  0  1  N  N  N  16.159  12.567  -5.677   2.361   2.639  -0.595  H23  OJJ  46  
#   #
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
OJJ  O15  C12  DOUB  N  N   1  
OJJ  C14  O13  SING  N  N   2  
OJJ  C12  O13  SING  N  N   3  
OJJ  C12  N11  SING  N  N   4  
OJJ  C02  O01  SING  N  N   5  
OJJ  C02  C03  SING  N  N   6  
OJJ  N23  C03  SING  Y  N   7  
OJJ  N23  C06  DOUB  Y  N   8  
OJJ  C10  N11  SING  N  N   9  
OJJ  C10  C09  SING  N  N  10  
OJJ  C21  C22  DOUB  Y  N  11  
OJJ  C21  C20  SING  Y  N  12  
OJJ  N11  C16  SING  N  N  13  
OJJ  C22  C17  SING  Y  N  14  
OJJ  C03  C04  DOUB  Y  N  15  
OJJ  C07  C06  SING  N  N  16  
OJJ  C07  C08  SING  N  N  17  
OJJ  C06  N05  SING  Y  N  18  
OJJ  C20  C19  DOUB  Y  N  19  
OJJ  C17  C16  SING  N  N  20  
OJJ  C17  C18  DOUB  Y  N  21  
OJJ  C09  C08  SING  N  N  22  
OJJ  C04  N05  SING  Y  N  23  
OJJ  C19  C18  SING  Y  N  24  
OJJ  O01  H1   SING  N  N  25  
OJJ  C02  H2   SING  N  N  26  
OJJ  C02  H3   SING  N  N  27  
OJJ  C04  H4   SING  N  N  28  
OJJ  N05  H5   SING  N  N  29  
OJJ  C07  H6   SING  N  N  30  
OJJ  C07  H7   SING  N  N  31  
OJJ  C08  H8   SING  N  N  32  
OJJ  C08  H9   SING  N  N  33  
OJJ  C09  H10  SING  N  N  34  
OJJ  C09  H11  SING  N  N  35  
OJJ  C10  H12  SING  N  N  36  
OJJ  C10  H13  SING  N  N  37  
OJJ  C14  H14  SING  N  N  38  
OJJ  C14  H15  SING  N  N  39  
OJJ  C14  H16  SING  N  N  40  
OJJ  C16  H17  SING  N  N  41  
OJJ  C16  H18  SING  N  N  42  
OJJ  C18  H19  SING  N  N  43  
OJJ  C19  H20  SING  N  N  44  
OJJ  C20  H21  SING  N  N  45  
OJJ  C21  H22  SING  N  N  46  
OJJ  C22  H23  SING  N  N  47  
#   #
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
OJJ  SMILES            ACDLabs               12.01  "OCc2cnc(CCCCN(Cc1ccccc1)C(OC)=O)n2"  
OJJ  InChI             InChI                 1.03   "InChI=1S/C17H23N3O3/c1-23-17(22)20(12-14-7-3-2-4-8-14)10-6-5-9-16-18-11-15(13-21)19-16/h2-4,7-8,11,21H,5-6,9-10,12-13H2,1H3,(H,18,19)"  
OJJ  InChIKey          InChI                 1.03   GXQBRZBQKFIKRS-UHFFFAOYSA-N  
OJJ  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)N(CCCCc1[nH]cc(CO)n1)Cc2ccccc2"  
OJJ  SMILES            CACTVS                3.385  "COC(=O)N(CCCCc1[nH]cc(CO)n1)Cc2ccccc2"  
OJJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COC(=O)N(CCCCc1[nH]cc(n1)CO)Cc2ccccc2"  
OJJ  SMILES            "OpenEye OEToolkits"  2.0.7  "COC(=O)N(CCCCc1[nH]cc(n1)CO)Cc2ccccc2"  
#   #
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
OJJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl benzyl{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate"  
OJJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "methyl ~{N}-[4-[4-(hydroxymethyl)-1~{H}-imidazol-2-yl]butyl]-~{N}-(phenylmethyl)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
OJJ  "Create component"  2019-06-26  RCSB  
OJJ  "Initial release"   2019-12-11  RCSB  
##
