data_JJ5
#

_chem_comp.id                                   JJ5
_chem_comp.name                                 "1-[(3,4-dichlorophenyl)methyl]-7~{H}-pyrrolo[3,2-c]pyridin-4-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H10 Cl2 N2 O"
_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                       293.148
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JJ5
_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       6QU3
_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
JJ5  O    O1   O   0  1  N  N  N  49.681  10.215  147.430   5.072   0.299   1.778  O    JJ5   1  
JJ5  C13  C1   C   0  1  N  N  N  49.241  11.157  146.724   4.320  -0.200   0.961  C13  JJ5   2  
JJ5  C    C2   C   0  1  Y  N  N  49.528  12.572  147.082   3.254   0.623   0.383  C    JJ5   3  
JJ5  C3   C3   C   0  1  Y  N  N  50.237  13.229  148.116   2.826   2.010   0.553  C3   JJ5   4  
JJ5  C2   C4   C   0  1  Y  N  N  50.117  14.584  147.879   1.770   2.183  -0.263  C2   JJ5   5  
JJ5  N1   N1   N   0  1  N  N  N  48.507  10.911  145.625   4.498  -1.484   0.616  N1   JJ5   6  
JJ5  C12  C5   C   0  1  N  N  N  48.009  11.901  144.838   3.758  -2.101  -0.243  C12  JJ5   7  
JJ5  C11  C6   C   0  1  N  N  N  48.226  13.260  145.098   2.616  -1.376  -0.922  C11  JJ5   8  
JJ5  C1   C7   C   0  1  Y  N  N  48.981  13.609  146.209   2.392   0.070  -0.546  C1   JJ5   9  
JJ5  N    N2   N   0  1  Y  N  N  49.371  14.758  146.750   1.515   1.012  -0.920  N    JJ5  10  
JJ5  C4   C8   C   0  1  N  N  N  49.009  16.035  146.175   0.445   0.817  -1.902  C4   JJ5  11  
JJ5  C5   C9   C   0  1  Y  N  N  50.065  16.542  145.254  -0.762   0.228  -1.219  C5   JJ5  12  
JJ5  C10  C10  C   0  1  Y  N  N  50.029  16.234  143.895  -0.904  -1.144  -1.128  C10  JJ5  13  
JJ5  C9   C11  C   0  1  Y  N  N  51.005  16.748  143.051  -2.008  -1.685  -0.497  C9   JJ5  14  
JJ5  C8   C12  C   0  1  Y  N  N  51.997  17.562  143.581  -2.972  -0.854   0.044  C8   JJ5  15  
JJ5  CL   CL1  CL  0  0  N  N  N  53.284  18.266  142.569  -4.359  -1.533   0.837  CL   JJ5  16  
JJ5  C7   C13  C   0  1  Y  N  N  52.020  17.861  144.926  -2.830   0.521  -0.047  C7   JJ5  17  
JJ5  CL1  CL2  CL  0  0  N  N  N  53.340  18.906  145.513  -4.039   1.565   0.632  CL1  JJ5  18  
JJ5  C6   C14  C   0  1  Y  N  N  51.049  17.359  145.777  -1.725   1.061  -0.678  C6   JJ5  19  
JJ5  H1   H1   H   0  1  N  N  N  50.768  12.761  148.932   3.270   2.749   1.204  H1   JJ5  20  
JJ5  H2   H2   H   0  1  N  N  N  50.541  15.372  148.484   1.212   3.100  -0.380  H2   JJ5  21  
JJ5  H3   H3   H   0  1  N  N  N  47.420  11.628  143.975   3.956  -3.135  -0.480  H3   JJ5  22  
JJ5  H4   H4   H   0  1  N  N  N  48.730  13.683  144.217   2.783  -1.423  -1.998  H4   JJ5  23  
JJ5  H5   H5   H   0  1  N  N  N  47.238  13.730  145.216   1.697  -1.921  -0.705  H5   JJ5  24  
JJ5  H6   H6   H   0  1  N  N  N  48.864  16.763  146.986   0.180   1.777  -2.345  H6   JJ5  25  
JJ5  H7   H7   H   0  1  N  N  N  48.070  15.920  145.613   0.788   0.139  -2.683  H7   JJ5  26  
JJ5  H8   H8   H   0  1  N  N  N  49.248  15.600  143.501  -0.152  -1.793  -1.551  H8   JJ5  27  
JJ5  H9   H9   H   0  1  N  N  N  50.992  16.517  141.996  -2.119  -2.757  -0.427  H9   JJ5  28  
JJ5  H10  H10  H   0  1  N  N  N  51.061  17.602  146.829  -1.611   2.132  -0.745  H10  JJ5  29  
#   #
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
JJ5  CL   C8   SING  N  N   1  
JJ5  C9   C8   DOUB  Y  N   2  
JJ5  C9   C10  SING  Y  N   3  
JJ5  C8   C7   SING  Y  N   4  
JJ5  C10  C5   DOUB  Y  N   5  
JJ5  C12  C11  SING  N  N   6  
JJ5  C12  N1   DOUB  N  N   7  
JJ5  C7   CL1  SING  N  N   8  
JJ5  C7   C6   DOUB  Y  N   9  
JJ5  C11  C1   SING  N  N  10  
JJ5  C5   C6   SING  Y  N  11  
JJ5  C5   C4   SING  N  N  12  
JJ5  N1   C13  SING  N  N  13  
JJ5  C4   N    SING  N  N  14  
JJ5  C1   N    SING  Y  N  15  
JJ5  C1   C    DOUB  Y  N  16  
JJ5  C13  C    SING  N  N  17  
JJ5  C13  O    DOUB  N  N  18  
JJ5  N    C2   SING  Y  N  19  
JJ5  C    C3   SING  Y  N  20  
JJ5  C2   C3   DOUB  Y  N  21  
JJ5  C3   H1   SING  N  N  22  
JJ5  C2   H2   SING  N  N  23  
JJ5  C12  H3   SING  N  N  24  
JJ5  C11  H4   SING  N  N  25  
JJ5  C11  H5   SING  N  N  26  
JJ5  C4   H6   SING  N  N  27  
JJ5  C4   H7   SING  N  N  28  
JJ5  C10  H8   SING  N  N  29  
JJ5  C9   H9   SING  N  N  30  
JJ5  C6   H10  SING  N  N  31  
#   #
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
JJ5  InChI             InChI                 1.03   "InChI=1S/C14H10Cl2N2O/c15-11-2-1-9(7-12(11)16)8-18-6-4-10-13(18)3-5-17-14(10)19/h1-2,4-7H,3,8H2"  
JJ5  InChIKey          InChI                 1.03   GULZPFKZRPRXPF-UHFFFAOYSA-N  
JJ5  SMILES_CANONICAL  CACTVS                3.385  "Clc1ccc(Cn2ccc3C(=O)N=CCc23)cc1Cl"  
JJ5  SMILES            CACTVS                3.385  "Clc1ccc(Cn2ccc3C(=O)N=CCc23)cc1Cl"  
JJ5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1Cn2ccc3c2CC=NC3=O)Cl)Cl"  
JJ5  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1Cn2ccc3c2CC=NC3=O)Cl)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          JJ5
_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]-7~{H}-pyrrolo[3,2-c]pyridin-4-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JJ5  "Create component"  2019-02-27  RCSB  
JJ5  "Initial release"   2020-03-18  RCSB  
##
