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 #