data_960
# 
_chem_comp.id                                    960 
_chem_comp.name                                  "1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H11 Cl N8 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-04 
_chem_comp.pdbx_modified_date                    2018-12-21 
_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                        414.829 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     960 
_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        5Z0S 
_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 
960 C10 C1  C  0 1 Y N N -18.349 -23.275 -52.516 4.575  -0.226 -0.153 C10  960 1  
960 N12 N1  N  0 1 Y N N -23.680 -23.091 -54.397 -2.853 -0.982 -0.010 N12  960 2  
960 C13 C2  C  0 1 Y N N -24.870 -23.256 -53.725 -2.995 -2.133 -0.743 C13  960 3  
960 C15 C3  C  0 1 Y N N -25.091 -24.135 -55.790 -0.994 -2.130 0.086  C15  960 4  
960 C17 C4  C  0 1 Y N N -22.657 -21.954 -52.426 -5.049 -0.316 -0.524 C17  960 5  
960 C20 C5  C  0 1 Y N N -18.025 -21.935 -52.634 5.811  -0.081 -0.714 C20  960 6  
960 C24 C6  C  0 1 N N N -17.257 -20.134 -51.057 7.966  -1.358 -0.673 C24  960 7  
960 C01 C7  C  0 1 Y N N -18.814 -24.223 -53.587 3.418  0.686  -0.333 C01  960 8  
960 C02 C8  C  0 1 Y N N -18.213 -25.531 -53.656 3.534  1.826  -1.137 C02  960 9  
960 C04 C9  C  0 1 Y N N -19.770 -26.101 -55.594 1.341  2.428  -0.729 C04  960 10 
960 C05 C10 C  0 1 Y N N -20.378 -24.859 -55.524 1.148  1.298  0.090  C05  960 11 
960 C06 C11 C  0 1 Y N N -19.895 -23.872 -54.486 2.204  0.413  0.291  C06  960 12 
960 C07 C12 C  0 1 Y N N -20.370 -26.836 -56.616 0.112  3.132  -0.745 C07  960 13 
960 C11 C13 C  0 1 Y N N -23.801 -23.619 -55.647 -1.594 -0.992 0.509  C11  960 14 
960 C18 C14 C  0 1 Y N N -23.875 -22.102 -51.680 -5.228 -1.481 -1.281 C18  960 15 
960 C19 C15 C  0 1 Y N N -24.973 -22.743 -52.307 -4.217 -2.386 -1.395 C19  960 16 
960 C23 C16 C  0 1 Y N N -18.226 -23.633 -51.193 4.596  -1.401 0.623  C23  960 17 
960 N03 N2  N  0 1 Y N N -18.671 -26.468 -54.633 2.523  2.643  -1.309 N03  960 18 
960 N08 N3  N  0 1 Y N N -21.341 -26.049 -57.177 -0.747 2.492  -0.006 N08  960 19 
960 N09 N4  N  0 1 Y N N -21.373 -24.814 -56.503 -0.147 1.349  0.537  N09  960 20 
960 N14 N5  N  0 1 Y N N -25.744 -23.905 -54.604 -1.857 -2.809 -0.670 N14  960 21 
960 N16 N6  N  0 1 Y N N -22.551 -22.437 -53.771 -3.915 -0.077 0.083  N16  960 22 
960 N21 N7  N  0 1 Y N N -17.683 -21.481 -51.397 6.568  -1.119 -0.306 N21  960 23 
960 N22 N8  N  0 1 Y N N -17.816 -22.538 -50.501 5.788  -1.929 0.527  N22  960 24 
960 O27 O1  O  0 1 N N N -23.091 -23.799 -58.119 -1.957 0.926  2.160  O27  960 25 
960 O28 O2  O  0 1 N N N -21.888 -22.259 -56.857 0.167  -0.387 2.262  O28  960 26 
960 S26 S1  S  0 1 N N N -22.462 -23.593 -56.836 -0.876 0.248  1.536  S26  960 27 
960 CL1 CL1 CL 0 0 N N N -21.264 -21.210 -51.785 -6.348 0.827  -0.390 CL25 960 28 
960 H1  H1  H  0 1 N N N -25.497 -24.621 -56.665 0.013  -2.438 0.324  H1   960 29 
960 H2  H2  H  0 1 N N N -18.041 -21.354 -53.544 6.125  0.721  -1.367 H2   960 30 
960 H3  H3  H  0 1 N N N -17.054 -20.075 -49.978 8.620  -0.873 0.052  H3   960 31 
960 H4  H4  H  0 1 N N N -16.343 -19.887 -51.616 8.162  -2.431 -0.678 H4   960 32 
960 H5  H5  H  0 1 N N N -18.052 -19.421 -51.320 8.157  -0.949 -1.665 H5   960 33 
960 H6  H6  H  0 1 N N N -17.421 -25.802 -52.973 4.474  2.037  -1.625 H6   960 34 
960 H7  H7  H  0 1 N N N -20.358 -22.899 -54.414 2.084  -0.462 0.913  H7   960 35 
960 H8  H8  H  0 1 N N N -20.115 -27.843 -56.912 -0.080 4.049  -1.282 H8   960 36 
960 H9  H9  H  0 1 N N N -23.953 -21.734 -50.667 -6.171 -1.662 -1.776 H9   960 37 
960 H10 H10 H  0 1 N N N -25.898 -22.867 -51.763 -4.351 -3.285 -1.977 H10  960 38 
960 H11 H11 H  0 1 N N N -18.421 -24.611 -50.778 3.772  -1.796 1.197  H11  960 39 
# 
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 
960 O27 S26 DOUB N N 1  
960 N08 C07 DOUB Y N 2  
960 N08 N09 SING Y N 3  
960 O28 S26 DOUB N N 4  
960 S26 N09 SING N N 5  
960 S26 C11 SING N N 6  
960 C07 C04 SING Y N 7  
960 N09 C05 SING Y N 8  
960 C15 C11 DOUB Y N 9  
960 C15 N14 SING Y N 10 
960 C11 N12 SING Y N 11 
960 C04 C05 DOUB Y N 12 
960 C04 N03 SING Y N 13 
960 C05 C06 SING Y N 14 
960 N03 C02 DOUB Y N 15 
960 N14 C13 DOUB Y N 16 
960 C06 C01 DOUB Y N 17 
960 N12 N16 SING Y N 18 
960 N12 C13 SING Y N 19 
960 N16 C17 DOUB Y N 20 
960 C13 C19 SING Y N 21 
960 C02 C01 SING Y N 22 
960 C01 C10 SING N N 23 
960 C20 C10 DOUB Y N 24 
960 C20 N21 SING Y N 25 
960 C10 C23 SING Y N 26 
960 C17 CL1 SING N N 27 
960 C17 C18 SING Y N 28 
960 C19 C18 DOUB Y N 29 
960 N21 C24 SING N N 30 
960 N21 N22 SING Y N 31 
960 C23 N22 DOUB Y N 32 
960 C15 H1  SING N N 33 
960 C20 H2  SING N N 34 
960 C24 H3  SING N N 35 
960 C24 H4  SING N N 36 
960 C24 H5  SING N N 37 
960 C02 H6  SING N N 38 
960 C06 H7  SING N N 39 
960 C07 H8  SING N N 40 
960 C18 H9  SING N N 41 
960 C19 H10 SING N N 42 
960 C23 H11 SING N N 43 
# 
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 
960 SMILES           ACDLabs              12.01 "c1(cnn(c1)C)c2cnc3c(c2)n(nc3)S(c5n4nc(Cl)ccc4nc5)(=O)=O"                                                                     
960 InChI            InChI                1.03  "InChI=1S/C16H11ClN8O2S/c1-23-9-11(6-20-23)10-4-13-12(18-5-10)7-21-25(13)28(26,27)16-8-19-15-3-2-14(17)22-24(15)16/h2-9H,1H3" 
960 InChIKey         InChI                1.03  SOZCWCPVKIINOB-UHFFFAOYSA-N                                                                                                   
960 SMILES_CANONICAL CACTVS               3.385 "Cn1cc(cn1)c2cnc3cnn(c3c2)[S](=O)(=O)c4cnc5ccc(Cl)nn45"                                                                       
960 SMILES           CACTVS               3.385 "Cn1cc(cn1)c2cnc3cnn(c3c2)[S](=O)(=O)c4cnc5ccc(Cl)nn45"                                                                       
960 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2cc3c(cnn3S(=O)(=O)c4cnc5n4nc(cc5)Cl)nc2"                                                                         
960 SMILES           "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2cc3c(cnn3S(=O)(=O)c4cnc5n4nc(cc5)Cl)nc2"                                                                         
# 
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 
960 "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine" 
960 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-chloranyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[4,3-b]pyridin-1-yl]sulfonyl-imidazo[1,2-b]pyridazine"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
960 "Create component" 2018-01-04 RCSB 
960 "Initial release"  2018-12-26 RCSB 
# 
