data_OJG
#

_chem_comp.id                                   OJG
_chem_comp.name                                 "N-{4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}-2-phenylacetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H21 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-26
_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                       287.357
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OJG
_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       6PGB
_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
OJG  C10  C1   C  0  1  N  N  N  23.309  72.941  3.856   0.635   1.244   0.075  C10  OJG   1  
OJG  N12  N1   N  0  1  N  N  N  22.424  74.941  4.941  -1.805   1.086   0.006  N12  OJG   2  
OJG  C13  C2   C  0  1  N  N  N  21.379  75.222  5.882  -3.000   0.462  -0.007  C13  OJG   3  
OJG  C15  C3   C  0  1  Y  N  N  21.196  77.633  6.296  -5.457   0.340  -0.077  C15  OJG   4  
OJG  C17  C4   C  0  1  Y  N  N  22.812  79.397  6.147  -7.045  -0.993  -1.273  C17  OJG   5  
OJG  C20  C5   C  0  1  Y  N  N  20.880  78.002  7.594  -6.037  -0.041   1.118  C20  OJG   6  
OJG  O01  O1   O  0  1  N  N  N  16.091  68.646  5.068   8.412  -1.525  -0.153  O01  OJG   7  
OJG  C02  C6   C  0  1  N  N  N  17.202  69.031  5.857   7.709  -0.524  -0.893  C02  OJG   8  
OJG  C03  C7   C  0  1  Y  N  N  18.354  69.591  5.013   6.379  -0.257  -0.238  C03  OJG   9  
OJG  C04  C8   C  0  1  Y  N  N  18.490  69.598  3.618   5.898  -0.845   0.874  C04  OJG  10  
OJG  N05  N2   N  0  1  Y  N  N  19.655  70.208  3.332   4.688  -0.327   1.128  N05  OJG  11  
OJG  C06  C9   C  0  1  Y  N  N  20.206  70.559  4.517   4.400   0.561   0.216  C06  OJG  12  
OJG  N07  N3   N  0  1  Y  N  N  19.422  70.196  5.500   5.428   0.635  -0.656  N07  OJG  13  
OJG  C08  C10  C  0  1  N  N  N  21.559  71.264  4.744   3.129   1.368   0.146  C08  OJG  14  
OJG  C09  C11  C  0  1  N  N  N  21.993  72.180  3.609   1.925   0.425   0.145  C09  OJG  15  
OJG  C11  C12  C  0  1  N  N  N  23.317  73.827  5.098  -0.570   0.301   0.074  C11  OJG  16  
OJG  C14  C13  C  0  1  N  N  N  20.512  76.450  5.645  -4.270   1.269  -0.076  C14  OJG  17  
OJG  C16  C14  C  0  1  Y  N  N  22.166  78.308  5.588  -5.960  -0.137  -1.273  C16  OJG  18  
OJG  C18  C15  C  0  1  Y  N  N  22.502  79.761  7.440  -7.633  -1.365  -0.078  C18  OJG  19  
OJG  C19  C16  C  0  1  Y  N  N  21.536  79.086  8.153  -7.125  -0.893   1.118  C19  OJG  20  
OJG  O21  O2   O  0  1  N  N  N  21.183  74.538  6.818  -3.052  -0.749   0.038  O21  OJG  21  
OJG  H1   H1   H  0  1  N  N  N  24.117  72.202  3.959   0.577   1.906   0.939  H1   OJG  22  
OJG  H2   H2   H  0  1  N  N  N  23.504  73.578  2.981   0.631   1.838  -0.839  H2   OJG  23  
OJG  H3   H3   H  0  1  N  N  N  22.535  75.541  4.149  -1.763   2.054  -0.029  H3   OJG  24  
OJG  H4   H4   H  0  1  N  N  N  23.546  79.951  5.581  -7.442  -1.362  -2.208  H4   OJG  25  
OJG  H5   H5   H  0  1  N  N  N  20.138  77.456  8.158  -5.640   0.328   2.053  H5   OJG  26  
OJG  H6   H6   H  0  1  N  N  N  15.405  68.307  5.631   9.279  -1.748  -0.518  H6   OJG  27  
OJG  H7   H7   H  0  1  N  N  N  17.564  68.152  6.410   8.297   0.394  -0.910  H7   OJG  28  
OJG  H8   H8   H  0  1  N  N  N  16.878  69.804  6.569   7.549  -0.872  -1.913  H8   OJG  29  
OJG  H9   H9   H  0  1  N  N  N  17.790  69.189  2.905   6.400  -1.603   1.458  H9   OJG  30  
OJG  H11  H11  H  0  1  N  N  N  19.604  70.353  6.471   5.485   1.216  -1.431  H11  OJG  31  
OJG  H12  H12  H  0  1  N  N  N  22.331  70.491  4.876   3.072   2.030   1.010  H12  OJG  32  
OJG  H13  H13  H  0  1  N  N  N  21.483  71.866  5.661   3.126   1.962  -0.768  H13  OJG  33  
OJG  H14  H14  H  0  1  N  N  N  21.196  72.920  3.444   1.928  -0.170   1.059  H14  OJG  34  
OJG  H15  H15  H  0  1  N  N  N  22.118  71.567  2.704   1.982  -0.237  -0.719  H15  OJG  35  
OJG  H16  H16  H  0  1  N  N  N  23.000  73.231  5.967  -0.512  -0.361  -0.790  H16  OJG  36  
OJG  H17  H17  H  0  1  N  N  N  24.337  74.204  5.264  -0.566  -0.294   0.988  H17  OJG  37  
OJG  H18  H18  H  0  1  N  N  N  20.403  76.628  4.565  -4.328   1.931   0.788  H18  OJG  38  
OJG  H19  H19  H  0  1  N  N  N  19.519  76.299  6.093  -4.273   1.863  -0.990  H19  OJG  39  
OJG  H20  H20  H  0  1  N  N  N  22.424  77.985  4.590  -5.507   0.161  -2.207  H20  OJG  40  
OJG  H21  H21  H  0  1  N  N  N  23.024  80.587  7.900  -8.490  -2.023  -0.079  H21  OJG  41  
OJG  H22  H22  H  0  1  N  N  N  21.288  79.404  9.155  -7.578  -1.191   2.052  H22  OJG  42  
#   #
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
OJG  N05  C04  SING  Y  N   1  
OJG  N05  C06  DOUB  Y  N   2  
OJG  C09  C10  SING  N  N   3  
OJG  C09  C08  SING  N  N   4  
OJG  C04  C03  DOUB  Y  N   5  
OJG  C10  C11  SING  N  N   6  
OJG  C06  C08  SING  N  N   7  
OJG  C06  N07  SING  Y  N   8  
OJG  N12  C11  SING  N  N   9  
OJG  N12  C13  SING  N  N  10  
OJG  C03  N07  SING  Y  N  11  
OJG  C03  C02  SING  N  N  12  
OJG  O01  C02  SING  N  N  13  
OJG  C16  C17  DOUB  Y  N  14  
OJG  C16  C15  SING  Y  N  15  
OJG  C14  C13  SING  N  N  16  
OJG  C14  C15  SING  N  N  17  
OJG  C13  O21  DOUB  N  N  18  
OJG  C17  C18  SING  Y  N  19  
OJG  C15  C20  DOUB  Y  N  20  
OJG  C18  C19  DOUB  Y  N  21  
OJG  C20  C19  SING  Y  N  22  
OJG  C10  H1   SING  N  N  23  
OJG  C10  H2   SING  N  N  24  
OJG  N12  H3   SING  N  N  25  
OJG  C17  H4   SING  N  N  26  
OJG  C20  H5   SING  N  N  27  
OJG  O01  H6   SING  N  N  28  
OJG  C02  H7   SING  N  N  29  
OJG  C02  H8   SING  N  N  30  
OJG  C04  H9   SING  N  N  31  
OJG  N07  H11  SING  N  N  32  
OJG  C08  H12  SING  N  N  33  
OJG  C08  H13  SING  N  N  34  
OJG  C09  H14  SING  N  N  35  
OJG  C09  H15  SING  N  N  36  
OJG  C11  H16  SING  N  N  37  
OJG  C11  H17  SING  N  N  38  
OJG  C14  H18  SING  N  N  39  
OJG  C14  H19  SING  N  N  40  
OJG  C16  H20  SING  N  N  41  
OJG  C18  H21  SING  N  N  42  
OJG  C19  H22  SING  N  N  43  
#   #
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
OJG  SMILES            ACDLabs               12.01  "C(CNC(=O)Cc1ccccc1)CCc2ncc(CO)n2"  
OJG  InChI             InChI                 1.03   "InChI=1S/C16H21N3O2/c20-12-14-11-18-15(19-14)8-4-5-9-17-16(21)10-13-6-2-1-3-7-13/h1-3,6-7,11,20H,4-5,8-10,12H2,(H,17,21)(H,18,19)"  
OJG  InChIKey          InChI                 1.03   NWJHGXOXPDGAJH-UHFFFAOYSA-N  
OJG  SMILES_CANONICAL  CACTVS                3.385  "OCc1[nH]c(CCCCNC(=O)Cc2ccccc2)nc1"  
OJG  SMILES            CACTVS                3.385  "OCc1[nH]c(CCCCNC(=O)Cc2ccccc2)nc1"  
OJG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CC(=O)NCCCCc2[nH]c(cn2)CO"  
OJG  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CC(=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
OJG  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}-2-phenylacetamide"  
OJG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[4-[5-(hydroxymethyl)-1~{H}-imidazol-2-yl]butyl]-2-phenyl-ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OJG  "Create component"  2019-06-26  RCSB  
OJG  "Initial release"   2019-12-11  RCSB  
##
