data_HLJ
#

_chem_comp.id                                   HLJ
_chem_comp.name                                 "N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H22 Cl2 F N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-07-11
_chem_comp.pdbx_modified_date                   2019-03-08
_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                       498.379
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HLJ
_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       6E23
_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
HLJ  N1   N1   N   0  1  N  N  N   2.949   4.184  11.234  -1.202  -1.680  -0.307  N1   HLJ   1  
HLJ  N3   N2   N   0  1  N  N  N   2.202   2.629   4.841   5.554  -1.042  -0.399  N3   HLJ   2  
HLJ  C4   C1   C   0  1  Y  N  N   0.048   4.319  11.589  -4.422  -1.602  -0.737  C4   HLJ   3  
HLJ  C5   C2   C   0  1  Y  N  N  -1.305   4.029  11.544  -5.619  -1.043  -0.329  C5   HLJ   4  
HLJ  C6   C3   C   0  1  Y  N  N  -1.842   3.053  12.366  -5.931  -0.984   1.019  C6   HLJ   5  
HLJ  C7   C4   C   0  1  Y  N  N  -1.027   2.363  13.241  -5.045  -1.485   1.956  C7   HLJ   6  
HLJ  C8   C5   C   0  1  Y  N  N   0.322   2.657  13.285  -3.849  -2.043   1.546  C8   HLJ   7  
HLJ  C10  C6   C   0  1  Y  N  N   4.250   4.817   8.795   0.783   0.364  -0.417  C10  HLJ   8  
HLJ  C13  C7   C   0  1  Y  N  N   6.733   6.623   7.136   0.347   3.380  -0.703  C13  HLJ   9  
HLJ  C15  C8   C   0  1  Y  N  N   6.537   8.866   6.772   0.782   5.324   0.458  C15  HLJ  10  
HLJ  C17  C9   C   0  1  Y  N  N   4.568   7.652   7.137   2.239   3.457   0.778  C17  HLJ  11  
HLJ  C20  C10  C   0  1  N  N  N   3.448   2.212   5.490   4.777  -0.675  -1.586  C20  HLJ  12  
HLJ  C21  C11  C   0  1  N  N  N   1.079   1.911   4.693   5.672  -2.299   0.132  C21  HLJ  13  
HLJ  C22  C12  C   0  1  N  N  N  -1.119   2.222   3.461   6.878  -3.309   2.110  C22  HLJ  14  
HLJ  C24  C13  C   0  1  N  N  N   1.997   3.868   4.250   6.306  -0.177   0.386  C24  HLJ  15  
HLJ  C1   C14  C   0  1  N  N  N   3.152   3.192  10.371   0.053  -2.001  -0.679  C1   HLJ  16  
HLJ  C11  C15  C   0  1  Y  N  N   4.688   5.194   7.527   1.771   1.341  -0.474  C11  HLJ  17  
HLJ  C12  C16  C   0  1  Y  N  N   5.341   6.505   7.284   1.446   2.747  -0.129  C12  HLJ  18  
HLJ  C14  C17  C   0  1  N  N  N   7.657   5.449   7.271  -0.519   2.629  -1.682  C14  HLJ  19  
HLJ  C16  C18  C   0  1  Y  N  N   5.162   8.868   6.888   1.895   4.766   1.067  C16  HLJ  20  
HLJ  C18  C19  C   0  1  Y  N  N   4.406   4.338   6.459   3.068   0.997  -0.854  C18  HLJ  21  
HLJ  C19  C20  C   0  1  Y  N  N   3.762   3.117   6.652   3.374  -0.311  -1.175  C19  HLJ  22  
HLJ  C2   C21  C   0  1  N  N  N   2.346   3.943  12.539  -2.235  -2.717  -0.245  C2   HLJ  23  
HLJ  C23  C22  C   0  1  N  N  N   0.768   3.888   3.717   6.862  -0.875   1.367  C23  HLJ  24  
HLJ  C25  C23  C   0  1  Y  N  N   3.359   2.758   7.929   2.398  -1.287  -1.121  C25  HLJ  25  
HLJ  C3   C24  C   0  1  Y  N  N   0.873   3.630  12.464  -3.537  -2.102   0.201  C3   HLJ  26  
HLJ  C9   C25  C   0  1  Y  N  N   3.622   3.593   9.007   1.096  -0.955  -0.742  C9   HLJ  27  
HLJ  F1   F1   F   0  1  N  N  N   7.173  10.034   6.531   0.441   6.601   0.737  F1   HLJ  28  
HLJ  N2   N3   N   0  1  Y  N  N   7.304   7.815   6.900   0.053   4.627  -0.394  N2   HLJ  29  
HLJ  N4   N4   N   0  1  N  N  N   0.188   2.667   3.944   6.482  -2.205   1.232  N4   HLJ  30  
HLJ  N5   N5   N   0  1  N  N  N   0.863   0.688   5.130   5.112  -3.391  -0.328  N5   HLJ  31  
HLJ  O1   O1   O   0  1  N  N  N   2.922   2.016  10.645   0.328  -3.151  -0.962  O1   HLJ  32  
HLJ  CL1  CL1  CL  0  0  N  N  N  -2.326   4.887  10.444  -6.730  -0.414  -1.506  CL1  HLJ  33  
HLJ  CL2  CL2  CL  0  0  N  N  N  -3.534   2.694  12.311  -7.433  -0.282   1.533  CL2  HLJ  34  
HLJ  H1   H1   H   0  1  N  N  N   3.216   5.114  10.982  -1.420  -0.763  -0.077  H1   HLJ  35  
HLJ  H2   H2   H   0  1  N  N  N   0.460   5.081  10.944  -4.180  -1.652  -1.788  H2   HLJ  36  
HLJ  H3   H3   H   0  1  N  N  N  -1.440   1.601  13.885  -5.288  -1.439   3.007  H3   HLJ  37  
HLJ  H4   H4   H   0  1  N  N  N   0.960   2.119  13.971  -3.157  -2.434   2.277  H4   HLJ  38  
HLJ  H5   H5   H   0  1  N  N  N   4.401   5.487   9.629  -0.221   0.625  -0.118  H5   HLJ  39  
HLJ  H6   H6   H   0  1  N  N  N   3.493   7.588   7.219   3.099   2.996   1.241  H6   HLJ  40  
HLJ  H7   H7   H   0  1  N  N  N   3.340   1.179   5.854   5.245   0.178  -2.076  H7   HLJ  41  
HLJ  H8   H8   H   0  1  N  N  N   4.270   2.260   4.761   4.747  -1.519  -2.275  H8   HLJ  42  
HLJ  H9   H9   H   0  1  N  N  N  -1.308   1.195   3.806   7.527  -2.930   2.900  H9   HLJ  43  
HLJ  H10  H10  H   0  1  N  N  N  -1.901   2.890   3.852   5.989  -3.757   2.553  H10  HLJ  44  
HLJ  H11  H11  H   0  1  N  N  N  -1.131   2.247   2.361   7.414  -4.060   1.530  H11  HLJ  45  
HLJ  H12  H12  H   0  1  N  N  N   2.709   4.680   4.224   6.420   0.885   0.225  H12  HLJ  46  
HLJ  H13  H13  H   0  1  N  N  N   8.697   5.784   7.147  -1.320   2.122  -1.144  H13  HLJ  47  
HLJ  H14  H14  H   0  1  N  N  N   7.534   4.998   8.267  -0.950   3.330  -2.398  H14  HLJ  48  
HLJ  H15  H15  H   0  1  N  N  N   7.418   4.703   6.498   0.086   1.894  -2.212  H15  HLJ  49  
HLJ  H16  H16  H   0  1  N  N  N   4.584   9.775   6.789   2.485   5.344   1.763  H16  HLJ  50  
HLJ  H17  H17  H   0  1  N  N  N   4.694   4.630   5.460   3.836   1.756  -0.899  H17  HLJ  51  
HLJ  H18  H18  H   0  1  N  N  N   2.861   3.093  13.010  -2.363  -3.162  -1.231  H18  HLJ  52  
HLJ  H19  H19  H   0  1  N  N  N   2.481   4.842  13.158  -1.935  -3.487   0.466  H19  HLJ  53  
HLJ  H20  H20  H   0  1  N  N  N   0.314   4.720   3.199   7.503  -0.477   2.140  H20  HLJ  54  
HLJ  H21  H21  H   0  1  N  N  N   2.838   1.825   8.086   2.643  -2.308  -1.374  H21  HLJ  55  
HLJ  H22  H22  H   0  1  N  N  N   1.657   0.317   5.612   4.551  -3.352  -1.118  H22  HLJ  56  
#   #
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
HLJ  C22  N4   SING  N  N   1  
HLJ  C23  N4   SING  N  N   2  
HLJ  C23  C24  DOUB  N  N   3  
HLJ  N4   C21  SING  N  N   4  
HLJ  C24  N3   SING  N  N   5  
HLJ  C21  N3   SING  N  N   6  
HLJ  C21  N5   DOUB  N  N   7  
HLJ  N3   C20  SING  N  N   8  
HLJ  C20  C19  SING  N  N   9  
HLJ  C18  C19  DOUB  Y  N  10  
HLJ  C18  C11  SING  Y  N  11  
HLJ  F1   C15  SING  N  N  12  
HLJ  C19  C25  SING  Y  N  13  
HLJ  C15  C16  DOUB  Y  N  14  
HLJ  C15  N2   SING  Y  N  15  
HLJ  C16  C17  SING  Y  N  16  
HLJ  N2   C13  DOUB  Y  N  17  
HLJ  C13  C14  SING  N  N  18  
HLJ  C13  C12  SING  Y  N  19  
HLJ  C17  C12  DOUB  Y  N  20  
HLJ  C12  C11  SING  N  N  21  
HLJ  C11  C10  DOUB  Y  N  22  
HLJ  C25  C9   DOUB  Y  N  23  
HLJ  C10  C9   SING  Y  N  24  
HLJ  C9   C1   SING  N  N  25  
HLJ  C1   O1   DOUB  N  N  26  
HLJ  C1   N1   SING  N  N  27  
HLJ  CL1  C5   SING  N  N  28  
HLJ  N1   C2   SING  N  N  29  
HLJ  C5   C4   DOUB  Y  N  30  
HLJ  C5   C6   SING  Y  N  31  
HLJ  C4   C3   SING  Y  N  32  
HLJ  CL2  C6   SING  N  N  33  
HLJ  C6   C7   DOUB  Y  N  34  
HLJ  C3   C2   SING  N  N  35  
HLJ  C3   C8   DOUB  Y  N  36  
HLJ  C7   C8   SING  Y  N  37  
HLJ  N1   H1   SING  N  N  38  
HLJ  C4   H2   SING  N  N  39  
HLJ  C7   H3   SING  N  N  40  
HLJ  C8   H4   SING  N  N  41  
HLJ  C10  H5   SING  N  N  42  
HLJ  C17  H6   SING  N  N  43  
HLJ  C20  H7   SING  N  N  44  
HLJ  C20  H8   SING  N  N  45  
HLJ  C22  H9   SING  N  N  46  
HLJ  C22  H10  SING  N  N  47  
HLJ  C22  H11  SING  N  N  48  
HLJ  C24  H12  SING  N  N  49  
HLJ  C14  H13  SING  N  N  50  
HLJ  C14  H14  SING  N  N  51  
HLJ  C14  H15  SING  N  N  52  
HLJ  C16  H16  SING  N  N  53  
HLJ  C18  H17  SING  N  N  54  
HLJ  C2   H18  SING  N  N  55  
HLJ  C2   H19  SING  N  N  56  
HLJ  C23  H20  SING  N  N  57  
HLJ  C25  H21  SING  N  N  58  
HLJ  N5   H22  SING  N  N  59  
#   #
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
HLJ  SMILES            ACDLabs               12.01  "N(Cc1cc(c(cc1)Cl)Cl)C(=O)c4cc(c2c(C)nc(cc2)F)cc(CN3\C(=N)N(C)C=C3)c4"  
HLJ  InChI             InChI                 1.03   "InChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)/b29-25+"  
HLJ  InChIKey          InChI                 1.03   ZPVQIJIWGMKMQN-XLVZBRSZSA-N  
HLJ  SMILES_CANONICAL  CACTVS                3.385  "CN1C=CN(Cc2cc(cc(c2)c3ccc(F)nc3C)C(=O)NCc4ccc(Cl)c(Cl)c4)C1=N"  
HLJ  SMILES            CACTVS                3.385  "CN1C=CN(Cc2cc(cc(c2)c3ccc(F)nc3C)C(=O)NCc4ccc(Cl)c(Cl)c4)C1=N"  
HLJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "[H]/N=C/1\N(C=CN1Cc2cc(cc(c2)C(=O)NCc3ccc(c(c3)Cl)Cl)c4ccc(nc4C)F)C"  
HLJ  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1c(ccc(n1)F)c2cc(cc(c2)C(=O)NCc3ccc(c(c3)Cl)Cl)CN4C=CN(C4=N)C"  
#   #
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
HLJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide"  
HLJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "3-[(2-azanylidene-3-methyl-imidazol-1-yl)methyl]-~{N}-[(3,4-dichlorophenyl)methyl]-5-(6-fluoranyl-2-methyl-pyridin-3-yl)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
HLJ  "Create component"  2018-07-11  RCSB  
HLJ  "Modify name"       2018-07-13  RCSB  
HLJ  "Initial release"   2019-03-13  RCSB  
##
