data_6LF
#

_chem_comp.id                                   6LF
_chem_comp.name                                 "2-[4-[E-2-[5-[(1R)-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H19 Cl2 N5 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        LY2874455
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-05-01
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       444.314
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ?
_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       5JKG
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
6LF  CAJ  C1   C   0  1  Y  N  N  -40.247  -14.102  379.949  -0.006   2.540  -0.270  CAJ  6LF   1  
6LF  CAK  C2   C   0  1  N  N  R  -37.655  -15.881  377.061   2.750  -0.419   0.376  CAK  6LF   2  
6LF  CAL  C3   C   0  1  Y  N  N  -39.843  -12.896  380.587   0.408   3.843  -0.595  CAL  6LF   3  
6LF  CAM  C4   C   0  1  Y  N  N  -38.162  -14.068  378.625   2.290   1.867  -0.089  CAM  6LF   4  
6LF  CAN  C5   C   0  1  Y  N  N  -41.561  -14.412  380.547  -1.474   2.557  -0.281  CAN  6LF   5  
6LF  CAO  C6   C   0  1  Y  N  N  -39.385  -14.681  378.957   0.948   1.553  -0.014  CAO  6LF   6  
6LF  CAP  C7   C   0  1  Y  N  N  -38.730  -15.778  375.960   3.840  -1.402   0.035  CAP  6LF   7  
6LF  CAQ  C8   C   0  1  Y  N  N  -38.608  -12.270  380.262   1.768   4.136  -0.664  CAQ  6LF   8  
6LF  CAR  C9   C   0  1  Y  N  N  -37.759  -12.850  379.283   2.691   3.161  -0.416  CAR  6LF   9  
6LF  CAS  C10  C   0  1  N  N  N  -36.431  -16.460  376.435   2.353  -0.586   1.844  CAS  6LF  10  
6LF  CAT  C11  C   0  1  N  N  N  -42.526  -15.605  380.268  -2.361   1.417   0.002  CAT  6LF  11  
6LF  CAU  C12  C   0  1  Y  N  N  -43.074  -17.627  378.874  -4.582   0.432   0.240  CAU  6LF  12  
6LF  CAV  C13  C   0  1  N  N  N  -42.049  -16.539  379.175  -3.694   1.575  -0.043  CAV  6LF  13  
6LF  CAW  C14  C   0  1  N  N  N  -46.195  -19.454  379.100  -7.773  -1.234   0.644  CAW  6LF  14  
6LF  CAX  C15  C   0  1  Y  N  N  -44.371  -17.788  379.420  -5.960   0.446   0.231  CAX  6LF  15  
6LF  CAY  C16  C   0  1  Y  N  N  -38.781  -14.712  374.998   3.564  -2.534  -0.719  CAY  6LF  16  
6LF  CAZ  C17  C   0  1  Y  N  N  -39.727  -16.767  375.860   5.143  -1.195   0.462  CAZ  6LF  17  
6LF  NAE  N1   N   0  1  Y  N  N  -40.846  -12.578  381.469  -0.730   4.588  -0.787  NAE  6LF  18  
6LF  NAF  N2   N   0  1  Y  N  N  -41.821  -13.446  381.441  -1.852   3.778  -0.588  NAF  6LF  19  
6LF  NAG  N3   N   0  1  Y  N  N  -44.887  -18.892  378.846  -6.378  -0.798   0.541  NAG  6LF  20  
6LF  NAH  N4   N   0  1  Y  N  N  -44.030  -19.411  378.015  -5.251  -1.603   0.747  NAH  6LF  21  
6LF  NAI  N5   N   0  1  Y  N  N  -40.702  -15.685  374.006   5.817  -3.187  -0.585  NAI  6LF  22  
6LF  OAC  O1   O   0  1  N  N  N  -37.295  -14.653  377.621   3.224   0.912   0.160  OAC  6LF  23  
6LF  OAD  O2   O   0  1  N  N  N  -45.103  -21.317  380.034  -9.362  -2.861  -0.172  OAD  6LF  24  
6LF  CBA  C18  C   0  1  Y  N  N  -42.904  -18.718  377.962  -4.178  -0.882   0.565  CBA  6LF  25  
6LF  CBB  C19  C   0  1  N  N  N  -46.035  -20.928  379.374  -8.001  -2.436  -0.273  CBB  6LF  26  
6LF  CBC  C20  C   0  1  Y  N  N  -39.786  -14.712  374.048   4.591  -3.414  -1.012  CBC  6LF  27  
6LF  CBD  C21  C   0  1  Y  N  N  -40.708  -16.706  374.876   6.117  -2.119   0.129  CBD  6LF  28  
6LF  CL1  CL1  CL  0  0  N  N  N  -37.589  -13.424  375.035   1.953  -2.843  -1.285  CL1  6LF  29  
6LF  CL2  CL2  CL  0  0  N  N  N  -39.699  -18.086  377.017   5.548   0.208   1.402  CL2  6LF  30  
6LF  H1   H1   H   0  1  N  N  N  -38.019  -16.567  377.840   1.883  -0.603  -0.258  H1   6LF  31  
6LF  H2   H2   H   0  1  N  N  N  -39.678  -15.595  378.461   0.639   0.550   0.242  H2   6LF  32  
6LF  H3   H3   H   0  1  N  N  N  -38.317  -11.356  380.758   2.093   5.136  -0.913  H3   6LF  33  
6LF  H4   H4   H   0  1  N  N  N  -36.818  -12.382  379.033   3.744   3.396  -0.472  H4   6LF  34  
6LF  H5   H5   H   0  1  N  N  N  -35.638  -16.549  377.192   1.991  -1.601   2.009  H5   6LF  35  
6LF  H6   H6   H   0  1  N  N  N  -36.663  -17.455  376.028   3.220  -0.403   2.478  H6   6LF  36  
6LF  H7   H7   H   0  1  N  N  N  -36.089  -15.802  375.622   1.565   0.125   2.091  H7   6LF  37  
6LF  H8   H8   H   0  1  N  N  N  -43.451  -15.752  380.806  -1.939   0.453   0.246  H8   6LF  38  
6LF  H10  H10  H   0  1  N  N  N  -41.099  -16.446  378.670  -4.115   2.539  -0.287  H10  6LF  39  
6LF  H12  H12  H   0  1  N  N  N  -46.648  -18.961  379.973  -7.990  -1.516   1.674  H12  6LF  40  
6LF  H13  H13  H   0  1  N  N  N  -46.839  -19.307  378.221  -8.431  -0.418   0.345  H13  6LF  41  
6LF  H14  H14  H   0  1  N  N  N  -44.850  -17.153  380.150  -6.590   1.296   0.015  H14  6LF  42  
6LF  H15  H15  H   0  1  N  N  N  -40.831  -11.774  382.064  -0.752   5.529  -1.023  H15  6LF  43  
6LF  H16  H16  H   0  1  N  N  N  -42.036  -18.931  377.356  -3.159  -1.228   0.654  H16  6LF  44  
6LF  H17  H17  H   0  1  N  N  N  -46.950  -21.257  379.889  -7.784  -2.154  -1.304  H17  6LF  45  
6LF  H18  H18  H   0  1  N  N  N  -39.832  -13.910  373.326   4.384  -4.300  -1.594  H18  6LF  46  
6LF  H19  H19  H   0  1  N  N  N  -41.466  -17.472  374.813   7.133  -1.967   0.461  H19  6LF  47  
6LF  H9   H9   H   0  1  N  N  N  -45.144  -22.263  380.115  -9.579  -3.622  -0.729  H9   6LF  48  
6LF  H11  H11  H   0  1  N  N  N  -45.964  -21.428  378.397  -7.343  -3.252   0.026  H11  6LF  49  
#   #
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
6LF  NAI  CBC  DOUB  Y  N   1  
6LF  NAI  CBD  SING  Y  N   2  
6LF  CBC  CAY  SING  Y  N   3  
6LF  CBD  CAZ  DOUB  Y  N   4  
6LF  CAY  CL1  SING  N  N   5  
6LF  CAY  CAP  DOUB  Y  N   6  
6LF  CAZ  CAP  SING  Y  N   7  
6LF  CAZ  CL2  SING  N  N   8  
6LF  CAP  CAK  SING  N  N   9  
6LF  CAS  CAK  SING  N  N  10  
6LF  CAK  OAC  SING  N  N  11  
6LF  OAC  CAM  SING  N  N  12  
6LF  CBA  NAH  DOUB  Y  N  13  
6LF  CBA  CAU  SING  Y  N  14  
6LF  NAH  NAG  SING  Y  N  15  
6LF  CAM  CAO  DOUB  Y  N  16  
6LF  CAM  CAR  SING  Y  N  17  
6LF  NAG  CAW  SING  N  N  18  
6LF  NAG  CAX  SING  Y  N  19  
6LF  CAU  CAV  SING  N  N  20  
6LF  CAU  CAX  DOUB  Y  N  21  
6LF  CAO  CAJ  SING  Y  N  22  
6LF  CAW  CBB  SING  N  N  23  
6LF  CAV  CAT  DOUB  N  E  24  
6LF  CAR  CAQ  DOUB  Y  N  25  
6LF  CBB  OAD  SING  N  N  26  
6LF  CAJ  CAN  SING  Y  N  27  
6LF  CAJ  CAL  DOUB  Y  N  28  
6LF  CAQ  CAL  SING  Y  N  29  
6LF  CAT  CAN  SING  N  N  30  
6LF  CAN  NAF  DOUB  Y  N  31  
6LF  CAL  NAE  SING  Y  N  32  
6LF  NAF  NAE  SING  Y  N  33  
6LF  CAK  H1   SING  N  N  34  
6LF  CAO  H2   SING  N  N  35  
6LF  CAQ  H3   SING  N  N  36  
6LF  CAR  H4   SING  N  N  37  
6LF  CAS  H5   SING  N  N  38  
6LF  CAS  H6   SING  N  N  39  
6LF  CAS  H7   SING  N  N  40  
6LF  CAT  H8   SING  N  N  41  
6LF  CAV  H10  SING  N  N  42  
6LF  CAW  H12  SING  N  N  43  
6LF  CAW  H13  SING  N  N  44  
6LF  CAX  H14  SING  N  N  45  
6LF  NAE  H15  SING  N  N  46  
6LF  CBA  H16  SING  N  N  47  
6LF  CBB  H17  SING  N  N  48  
6LF  CBC  H18  SING  N  N  49  
6LF  CBD  H19  SING  N  N  50  
6LF  OAD  H9   SING  N  N  51  
6LF  CBB  H11  SING  N  N  52  
#   #
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
6LF  InChI             InChI                 1.03   "InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1"  
6LF  InChIKey          InChI                 1.03   GKJCVYLDJWTWQU-CXLRFSCWSA-N  
6LF  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c4c(Cl)cncc4Cl"  
6LF  SMILES            CACTVS                3.385  "C[CH](Oc1ccc2[nH]nc(C=Cc3cnn(CCO)c3)c2c1)c4c(Cl)cncc4Cl"  
6LF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@H](c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)/C=C/c4cnn(c4)CCO"  
6LF  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)C=Cc4cnn(c4)CCO"  
#
_pdbx_chem_comp_identifier.comp_id          6LF
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "2-[4-[(~{E})-2-[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
6LF  "Create component"  2016-05-01  PDBJ  
6LF  "Modify name"       2016-09-28  PDBJ  
6LF  "Modify synonyms"   2016-09-28  PDBJ  
6LF  "Initial release"   2016-10-05  RCSB  
6LF  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6LF
_pdbx_chem_comp_synonyms.name        LY2874455
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
