data_1KE
#

_chem_comp.id                                   1KE
_chem_comp.name                                 "1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H11 Cl I N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        BDM88832
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-13
_chem_comp.pdbx_modified_date                   2021-12-24
_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                       323.561
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1KE
_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       7OUL
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
1KE  CL1  CL1  CL  0  0  N  N  N  32.973  17.392  -37.428  -1.627   2.653   0.019  CL1  1KE   1  
1KE  C9   C1   C   0  1  Y  N  N  32.692  17.420  -39.202  -0.780   1.138   0.010  C9   1KE   2  
1KE  C10  C2   C   0  1  Y  N  N  32.809  18.622  -39.895   0.604   1.108   0.007  C10  1KE   3  
1KE  C11  C3   C   0  1  Y  N  N  32.593  18.648  -41.271   1.240  -0.127  -0.000  C11  1KE   4  
1KE  I1   I1   I   0  1  N  N  N  32.767  20.448  -42.318   3.332  -0.241  -0.003  I1   1KE   5  
1KE  C12  C4   C   0  1  Y  N  N  32.260  17.479  -41.955   0.479  -1.280  -0.005  C12  1KE   6  
1KE  N13  N1   N   0  1  Y  N  N  32.140  16.308  -41.311  -0.840  -1.220  -0.003  N13  1KE   7  
1KE  C8   C5   C   0  1  Y  N  N  32.333  16.194  -39.975  -1.483  -0.063   0.010  C8   1KE   8  
1KE  N3   N2   N   0  1  N  N  N  32.179  14.918  -39.401  -2.874  -0.048   0.013  N3   1KE   9  
1KE  C2   C6   C   0  1  N  N  N  31.265  14.723  -38.273  -3.409  -0.647  -1.217  C2   1KE  10  
1KE  C1   C7   C   0  1  N  N  N  31.816  13.634  -37.361  -4.936  -0.540  -1.212  C1   1KE  11  
1KE  C4   C8   C   0  1  N  N  N  32.893  13.808  -40.038  -3.406  -0.728   1.202  C4   1KE  12  
1KE  C5   C9   C   0  1  N  N  N  33.223  12.704  -39.036  -4.933  -0.620   1.207  C5   1KE  13  
1KE  N1   N3   N   0  1  N  N  N  32.083  12.429  -38.154  -5.468  -1.220  -0.023  N1   1KE  14  
1KE  H1   H1   H   0  1  N  N  N  33.066  19.529  -39.369   1.176   2.024   0.011  H1   1KE  15  
1KE  H2   H2   H   0  1  N  N  N  32.096  17.517  -43.022   0.969  -2.242  -0.016  H2   1KE  16  
1KE  H3   H3   H   0  1  N  N  N  31.172  15.663  -37.709  -3.011  -0.119  -2.083  H3   1KE  17  
1KE  H4   H4   H   0  1  N  N  N  30.276  14.422  -38.649  -3.119  -1.697  -1.267  H4   1KE  18  
1KE  H5   H5   H   0  1  N  N  N  32.750  13.982  -36.895  -5.226   0.511  -1.190  H5   1KE  19  
1KE  H6   H6   H   0  1  N  N  N  31.079  13.403  -36.578  -5.337  -1.009  -2.110  H6   1KE  20  
1KE  H7   H7   H   0  1  N  N  N  32.263  13.389  -40.836  -3.116  -1.779   1.180  H7   1KE  21  
1KE  H8   H8   H   0  1  N  N  N  33.830  14.188  -40.472  -3.005  -0.258   2.100  H8   1KE  22  
1KE  H9   H9   H   0  1  N  N  N  33.481  11.787  -39.585  -5.331  -1.149   2.073  H9   1KE  23  
1KE  H10  H10  H   0  1  N  N  N  34.082  13.019  -38.425  -5.223   0.429   1.257  H10  1KE  24  
1KE  H11  H11  H   0  1  N  N  N  31.279  12.199  -38.702  -5.276  -2.210  -0.056  H11  1KE  25  
#   #
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
1KE  I1   C11  SING  N  N   1  
1KE  C12  N13  DOUB  Y  N   2  
1KE  C12  C11  SING  Y  N   3  
1KE  N13  C8   SING  Y  N   4  
1KE  C11  C10  DOUB  Y  N   5  
1KE  C4   N3   SING  N  N   6  
1KE  C4   C5   SING  N  N   7  
1KE  C8   N3   SING  N  N   8  
1KE  C8   C9   DOUB  Y  N   9  
1KE  C10  C9   SING  Y  N  10  
1KE  N3   C2   SING  N  N  11  
1KE  C9   CL1  SING  N  N  12  
1KE  C5   N1   SING  N  N  13  
1KE  C2   C1   SING  N  N  14  
1KE  N1   C1   SING  N  N  15  
1KE  C10  H1   SING  N  N  16  
1KE  C12  H2   SING  N  N  17  
1KE  C2   H3   SING  N  N  18  
1KE  C2   H4   SING  N  N  19  
1KE  C1   H5   SING  N  N  20  
1KE  C1   H6   SING  N  N  21  
1KE  C4   H7   SING  N  N  22  
1KE  C4   H8   SING  N  N  23  
1KE  C5   H9   SING  N  N  24  
1KE  C5   H10  SING  N  N  25  
1KE  N1   H11  SING  N  N  26  
#   #
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
1KE  InChI             InChI                 1.03   "InChI=1S/C9H11ClIN3/c10-8-5-7(11)6-13-9(8)14-3-1-12-2-4-14/h5-6,12H,1-4H2"  
1KE  InChIKey          InChI                 1.03   KNESUARQWHBJBR-UHFFFAOYSA-N  
1KE  SMILES_CANONICAL  CACTVS                3.385  "Clc1cc(I)cnc1N2CCNCC2"  
1KE  SMILES            CACTVS                3.385  "Clc1cc(I)cnc1N2CCNCC2"  
1KE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(cnc(c1Cl)N2CCNCC2)I"  
1KE  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c(cnc(c1Cl)N2CCNCC2)I"  
#
_pdbx_chem_comp_identifier.comp_id          1KE
_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-chloranyl-5-iodanyl-pyridin-2-yl)piperazine"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     1KE
_pdbx_chem_comp_synonyms.name        BDM88832
_pdbx_chem_comp_synonyms.provenance  AUTHOR
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
1KE  "Create component"  2021-06-13  PDBE  
1KE  "Initial release"   2021-12-29  RCSB  
##
