data_JJ8
#

_chem_comp.id                                   JJ8
_chem_comp.name                                 "1-[(3,4-dichlorophenyl)methyl]imidazole"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H8 Cl2 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-27
_chem_comp.pdbx_modified_date                   2020-03-13
_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                       227.090
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JJ8
_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       6QU5
_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
JJ8  CL8  CL1  CL  0  0  N  N  N  -27.150  -16.873  49.922   2.570   1.929   0.003  CL8  JJ8   1  
JJ8  C3   C1   C   0  1  Y  N  N  -26.181  -15.974  48.706   1.540   0.553  -0.243  C3   JJ8   2  
JJ8  C2   C2   C   0  1  Y  N  N  -25.978  -14.612  48.841   0.266   0.726  -0.754  C2   JJ8   3  
JJ8  C4   C3   C   0  1  Y  N  N  -25.630  -16.645  47.636   1.995  -0.717   0.066  C4   JJ8   4  
JJ8  CL7  CL2  CL  0  0  N  N  N  -25.901  -18.403  47.503   3.593  -0.935   0.708  CL7  JJ8   5  
JJ8  C5   C4   C   0  1  Y  N  N  -24.879  -15.976  46.684   1.175  -1.813  -0.136  C5   JJ8   6  
JJ8  C6   C5   C   0  1  Y  N  N  -24.679  -14.612  46.819  -0.098  -1.639  -0.646  C6   JJ8   7  
JJ8  C1   C6   C   0  1  Y  N  N  -25.227  -13.924  47.904  -0.554  -0.369  -0.950  C1   JJ8   8  
JJ8  C9   C7   C   0  1  N  N  N  -25.031  -12.439  48.079  -1.942  -0.181  -1.505  C9   JJ8   9  
JJ8  N10  N1   N   0  1  Y  N  N  -25.348  -11.815  46.808  -2.888   0.008  -0.403  N10  JJ8  10  
JJ8  C14  C8   C   0  1  Y  N  N  -26.544  -11.343  46.460  -3.248   1.201   0.164  C14  JJ8  11  
JJ8  C13  C9   C   0  1  Y  N  N  -26.430  -10.851  45.183  -4.135   0.918   1.137  C13  JJ8  12  
JJ8  N12  N2   N   0  1  Y  N  N  -25.156  -11.048  44.793  -4.313  -0.411   1.163  N12  JJ8  13  
JJ8  C11  C10  C   0  1  Y  N  N  -24.493  -11.637  45.798  -3.574  -0.962   0.240  C11  JJ8  14  
JJ8  H1   H1   H   0  1  N  N  N  -26.407  -14.084  49.680  -0.088   1.716  -1.000  H1   JJ8  15  
JJ8  H2   H2   H   0  1  N  N  N  -24.455  -16.511  45.847   1.531  -2.805   0.100  H2   JJ8  16  
JJ8  H3   H3   H   0  1  N  N  N  -24.097  -14.078  46.082  -0.738  -2.494  -0.804  H3   JJ8  17  
JJ8  H4   H4   H   0  1  N  N  N  -23.988  -12.226  48.354  -1.959   0.696  -2.152  H4   JJ8  18  
JJ8  H5   H5   H   0  1  N  N  N  -25.702  -12.060  48.864  -2.226  -1.062  -2.081  H5   JJ8  19  
JJ8  H6   H6   H   0  1  N  N  N  -27.436  -11.347  47.068  -2.888   2.180  -0.115  H6   JJ8  20  
JJ8  H7   H7   H   0  1  N  N  N  -27.215  -10.392  44.600  -4.619   1.636   1.782  H7   JJ8  21  
JJ8  H8   H8   H   0  1  N  N  N  -23.450  -11.918  45.792  -3.514  -2.020   0.029  H8   JJ8  22  
#   #
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
JJ8  N12  C13  SING  Y  N   1  
JJ8  N12  C11  DOUB  Y  N   2  
JJ8  C13  C14  DOUB  Y  N   3  
JJ8  C11  N10  SING  Y  N   4  
JJ8  C14  N10  SING  Y  N   5  
JJ8  C5   C6   DOUB  Y  N   6  
JJ8  C5   C4   SING  Y  N   7  
JJ8  N10  C9   SING  N  N   8  
JJ8  C6   C1   SING  Y  N   9  
JJ8  CL7  C4   SING  N  N  10  
JJ8  C4   C3   DOUB  Y  N  11  
JJ8  C1   C9   SING  N  N  12  
JJ8  C1   C2   DOUB  Y  N  13  
JJ8  C3   C2   SING  Y  N  14  
JJ8  C3   CL8  SING  N  N  15  
JJ8  C2   H1   SING  N  N  16  
JJ8  C5   H2   SING  N  N  17  
JJ8  C6   H3   SING  N  N  18  
JJ8  C9   H4   SING  N  N  19  
JJ8  C9   H5   SING  N  N  20  
JJ8  C14  H6   SING  N  N  21  
JJ8  C13  H7   SING  N  N  22  
JJ8  C11  H8   SING  N  N  23  
#   #
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
JJ8  InChI             InChI                 1.03   "InChI=1S/C10H8Cl2N2/c11-9-2-1-8(5-10(9)12)6-14-4-3-13-7-14/h1-5,7H,6H2"  
JJ8  InChIKey          InChI                 1.03   AYZFQKPOALRPNQ-UHFFFAOYSA-N  
JJ8  SMILES_CANONICAL  CACTVS                3.385  "Clc1ccc(Cn2ccnc2)cc1Cl"  
JJ8  SMILES            CACTVS                3.385  "Clc1ccc(Cn2ccnc2)cc1Cl"  
JJ8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1Cn2ccnc2)Cl)Cl"  
JJ8  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1Cn2ccnc2)Cl)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          JJ8
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "1-[(3,4-dichlorophenyl)methyl]imidazole"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JJ8  "Create component"  2019-02-27  RCSB  
JJ8  "Initial release"   2020-03-18  RCSB  
##
