data_63J
#

_chem_comp.id                                   63J
_chem_comp.name                                 "2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H24 F3 N7 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-01-19
_chem_comp.pdbx_modified_date                   2016-07-29
_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                       571.574
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    63J
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_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
63J  C10  C1   C  0  1  N  N  N  ?  ?  ?  -10.198  -1.994   0.565  C10  63J   1  
63J  C13  C2   C  0  1  Y  N  N  ?  ?  ?  -13.580  -0.912  -0.699  C13  63J   2  
63J  C15  C3   C  0  1  Y  N  N  ?  ?  ?  -12.560   0.822   0.586  C15  63J   3  
63J  C20  C4   C  0  1  Y  N  N  ?  ?  ?    1.064   2.403   0.893  C20  63J   4  
63J  C21  C5   C  0  1  Y  N  N  ?  ?  ?    1.478   3.720   1.032  C21  63J   5  
63J  C22  C6   C  0  1  Y  N  N  ?  ?  ?    2.803   4.020   0.756  C22  63J   6  
63J  C26  C7   C  0  1  N  N  N  ?  ?  ?    7.279   2.459  -0.419  C26  63J   7  
63J  C28  C8   C  0  1  Y  N  N  ?  ?  ?    8.109   0.739  -2.037  C28  63J   8  
63J  C01  C9   C  0  1  N  N  N  ?  ?  ?   -0.962   1.326  -0.047  C01  63J   9  
63J  C02  C10  C  0  1  N  N  N  ?  ?  ?   -2.416   0.946   0.239  C02  63J  10  
63J  C03  C11  C  0  1  N  N  N  ?  ?  ?   -3.010   0.243  -0.983  C03  63J  11  
63J  C04  C12  C  0  1  Y  N  N  ?  ?  ?   -4.442  -0.131  -0.701  C04  63J  12  
63J  N05  N1   N  0  1  Y  N  N  ?  ?  ?   -5.484   0.600  -0.941  N05  63J  13  
63J  N06  N2   N  0  1  Y  N  N  ?  ?  ?   -6.604   0.104  -0.635  N06  63J  14  
63J  C07  C13  C  0  1  Y  N  N  ?  ?  ?   -6.615  -1.086  -0.113  C07  63J  15  
63J  N08  N3   N  0  1  N  N  N  ?  ?  ?   -7.749  -1.787   0.283  N08  63J  16  
63J  C09  C14  C  0  1  N  N  N  ?  ?  ?   -8.969  -1.234   0.136  C09  63J  17  
63J  C11  C15  C  0  1  Y  N  N  ?  ?  ?  -11.424  -1.160   0.295  C11  63J  18  
63J  C12  C16  C  0  1  Y  N  N  ?  ?  ?  -12.454  -1.686  -0.461  C12  63J  19  
63J  C14  C17  C  0  1  Y  N  N  ?  ?  ?  -13.628   0.366  -0.165  C14  63J  20  
63J  N16  N4   N  0  1  Y  N  N  ?  ?  ?  -11.507   0.057   0.796  N16  63J  21  
63J  O17  O1   O  0  1  N  N  N  ?  ?  ?   -9.078  -0.124  -0.342  O17  63J  22  
63J  S18  S1   S  0  1  Y  N  N  ?  ?  ?   -5.001  -1.647   0.008  S18  63J  23  
63J  C19  C18  C  0  1  N  N  N  ?  ?  ?   -0.368   2.029   1.175  C19  63J  24  
63J  C23  C19  C  0  1  Y  N  N  ?  ?  ?    3.638   2.978   0.356  C23  63J  25  
63J  N24  N5   N  0  1  N  N  N  ?  ?  ?    4.979   3.227   0.067  N24  63J  26  
63J  C25  C20  C  0  1  N  N  N  ?  ?  ?    5.808   2.204  -0.220  C25  63J  27  
63J  C27  C21  C  0  1  Y  N  N  ?  ?  ?    7.978   1.160  -0.726  C27  63J  28  
63J  C29  C22  C  0  1  Y  N  N  ?  ?  ?    8.750  -0.452  -2.322  C29  63J  29  
63J  C30  C23  C  0  1  Y  N  N  ?  ?  ?    9.265  -1.224  -1.299  C30  63J  30  
63J  C31  C24  C  0  1  Y  N  N  ?  ?  ?    9.139  -0.801   0.017  C31  63J  31  
63J  C32  C25  C  0  1  Y  N  N  ?  ?  ?    8.486   0.389   0.301  C32  63J  32  
63J  O33  O2   O  0  1  N  N  N  ?  ?  ?    9.645  -1.558   1.026  O33  63J  33  
63J  C34  C26  C  0  1  N  N  N  ?  ?  ?   10.294  -2.777   0.660  C34  63J  34  
63J  F35  F1   F  0  1  N  N  N  ?  ?  ?   11.378  -2.496  -0.179  F35  63J  35  
63J  F36  F2   F  0  1  N  N  N  ?  ?  ?   10.752  -3.426   1.812  F36  63J  36  
63J  F37  F3   F  0  1  N  N  N  ?  ?  ?    9.387  -3.604  -0.012  F37  63J  37  
63J  O38  O3   O  0  1  N  N  N  ?  ?  ?    5.369   1.077  -0.318  O38  63J  38  
63J  N39  N6   N  0  1  Y  N  N  ?  ?  ?    3.151   1.751   0.252  N39  63J  39  
63J  N40  N7   N  0  1  Y  N  N  ?  ?  ?    1.923   1.480   0.508  N40  63J  40  
63J  H1   H1   H  0  1  N  N  N  ?  ?  ?  -10.262  -2.926   0.004  H1   63J  41  
63J  H2   H2   H  0  1  N  N  N  ?  ?  ?  -10.135  -2.214   1.630  H2   63J  42  
63J  H3   H3   H  0  1  N  N  N  ?  ?  ?  -14.399  -1.295  -1.290  H3   63J  43  
63J  H4   H4   H  0  1  N  N  N  ?  ?  ?  -12.589   1.817   1.005  H4   63J  44  
63J  H5   H5   H  0  1  N  N  N  ?  ?  ?    0.787   4.489   1.346  H5   63J  45  
63J  H6   H6   H  0  1  N  N  N  ?  ?  ?    3.176   5.029   0.848  H6   63J  46  
63J  H7   H7   H  0  1  N  N  N  ?  ?  ?    7.419   3.152  -1.249  H7   63J  47  
63J  H8   H8   H  0  1  N  N  N  ?  ?  ?    7.699   2.891   0.489  H8   63J  48  
63J  H9   H9   H  0  1  N  N  N  ?  ?  ?    7.707   1.341  -2.839  H9   63J  49  
63J  H10  H10  H  0  1  N  N  N  ?  ?  ?   -0.387   0.425  -0.264  H10  63J  50  
63J  H11  H11  H  0  1  N  N  N  ?  ?  ?   -0.924   1.996  -0.906  H11  63J  51  
63J  H12  H12  H  0  1  N  N  N  ?  ?  ?   -2.454   0.275   1.098  H12  63J  52  
63J  H13  H13  H  0  1  N  N  N  ?  ?  ?   -2.991   1.846   0.456  H13  63J  53  
63J  H14  H14  H  0  1  N  N  N  ?  ?  ?   -2.972   0.913  -1.842  H14  63J  54  
63J  H15  H15  H  0  1  N  N  N  ?  ?  ?   -2.435  -0.657  -1.200  H15  63J  55  
63J  H16  H16  H  0  1  N  N  N  ?  ?  ?   -7.661  -2.674   0.665  H16  63J  56  
63J  H17  H17  H  0  1  N  N  N  ?  ?  ?  -12.383  -2.686  -0.861  H17  63J  57  
63J  H18  H18  H  0  1  N  N  N  ?  ?  ?  -14.487   0.998  -0.333  H18  63J  58  
63J  H19  H19  H  0  1  N  N  N  ?  ?  ?   -0.406   1.358   2.033  H19  63J  59  
63J  H20  H20  H  0  1  N  N  N  ?  ?  ?   -0.943   2.929   1.391  H20  63J  60  
63J  H21  H21  H  0  1  N  N  N  ?  ?  ?    5.315   4.137   0.073  H21  63J  61  
63J  H22  H22  H  0  1  N  N  N  ?  ?  ?    8.847  -0.781  -3.347  H22  63J  62  
63J  H23  H23  H  0  1  N  N  N  ?  ?  ?    9.764  -2.155  -1.522  H23  63J  63  
63J  H24  H24  H  0  1  N  N  N  ?  ?  ?    8.388   0.720   1.325  H24  63J  64  
#   #
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
63J  N06  N05  SING  Y  N   1  
63J  N06  C07  DOUB  Y  N   2  
63J  C10  C11  SING  N  N   3  
63J  C10  C09  SING  N  N   4  
63J  N08  C07  SING  N  N   5  
63J  N08  C09  SING  N  N   6  
63J  N05  C04  DOUB  Y  N   7  
63J  C12  C11  DOUB  Y  N   8  
63J  C12  C13  SING  Y  N   9  
63J  C07  S18  SING  Y  N  10  
63J  C11  N16  SING  Y  N  11  
63J  C09  O17  DOUB  N  N  12  
63J  F37  C34  SING  N  N  13  
63J  C13  C14  DOUB  Y  N  14  
63J  N16  C15  DOUB  Y  N  15  
63J  F36  C34  SING  N  N  16  
63J  F35  C34  SING  N  N  17  
63J  C14  C15  SING  Y  N  18  
63J  C34  O33  SING  N  N  19  
63J  C04  S18  SING  Y  N  20  
63J  C04  C03  SING  N  N  21  
63J  C01  C02  SING  N  N  22  
63J  C01  C19  SING  N  N  23  
63J  C02  C03  SING  N  N  24  
63J  C21  C22  DOUB  Y  N  25  
63J  C21  C20  SING  Y  N  26  
63J  C19  C20  SING  N  N  27  
63J  C22  C23  SING  Y  N  28  
63J  C20  N40  DOUB  Y  N  29  
63J  O33  C31  SING  N  N  30  
63J  O38  C25  DOUB  N  N  31  
63J  C32  C31  DOUB  Y  N  32  
63J  C32  C27  SING  Y  N  33  
63J  C31  C30  SING  Y  N  34  
63J  C23  N24  SING  N  N  35  
63J  C23  N39  DOUB  Y  N  36  
63J  N40  N39  SING  Y  N  37  
63J  C25  N24  SING  N  N  38  
63J  C25  C26  SING  N  N  39  
63J  C26  C27  SING  N  N  40  
63J  C27  C28  DOUB  Y  N  41  
63J  C30  C29  DOUB  Y  N  42  
63J  C28  C29  SING  Y  N  43  
63J  C10  H1   SING  N  N  44  
63J  C10  H2   SING  N  N  45  
63J  C13  H3   SING  N  N  46  
63J  C15  H4   SING  N  N  47  
63J  C21  H5   SING  N  N  48  
63J  C22  H6   SING  N  N  49  
63J  C26  H7   SING  N  N  50  
63J  C26  H8   SING  N  N  51  
63J  C28  H9   SING  N  N  52  
63J  C01  H10  SING  N  N  53  
63J  C01  H11  SING  N  N  54  
63J  C02  H12  SING  N  N  55  
63J  C02  H13  SING  N  N  56  
63J  C03  H14  SING  N  N  57  
63J  C03  H15  SING  N  N  58  
63J  N08  H16  SING  N  N  59  
63J  C12  H17  SING  N  N  60  
63J  C14  H18  SING  N  N  61  
63J  C19  H19  SING  N  N  62  
63J  C19  H20  SING  N  N  63  
63J  N24  H21  SING  N  N  64  
63J  C29  H22  SING  N  N  65  
63J  C30  H23  SING  N  N  66  
63J  C32  H24  SING  N  N  67  
#   #
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
63J  SMILES            ACDLabs               12.01  "C(c1ncccc1)C(Nc4nnc(CCCCc2nnc(cc2)NC(Cc3cccc(c3)OC(F)(F)F)=O)s4)=O"  
63J  InChI             InChI                 1.03   "InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)"  
63J  InChIKey          InChI                 1.03   PRAAPINBUWJLGA-UHFFFAOYSA-N  
63J  SMILES_CANONICAL  CACTVS                3.385  "FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3sc(NC(=O)Cc4ccccn4)nn3)nn2)c1"  
63J  SMILES            CACTVS                3.385  "FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3sc(NC(=O)Cc4ccccn4)nn3)nn2)c1"  
63J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "c1ccnc(c1)CC(=O)Nc2nnc(s2)CCCCc3ccc(nn3)NC(=O)Cc4cccc(c4)OC(F)(F)F"  
63J  SMILES            "OpenEye OEToolkits"  2.0.4  "c1ccnc(c1)CC(=O)Nc2nnc(s2)CCCCc3ccc(nn3)NC(=O)Cc4cccc(c4)OC(F)(F)F"  
#   #
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
63J  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide"  
63J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.4  "~{N}-[6-[4-[5-(2-pyridin-2-ylethanoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethyloxy)phenyl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
63J  "Create component"  2016-01-19  RCSB  
63J  "Initial release"   2016-08-03  RCSB  
##
