data_SX8 # _chem_comp.id SX8 _chem_comp.name "6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 N7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 359.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SX8 _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 3DKF _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 SX8 C7 C7 C 0 1 Y N N 16.177 16.693 139.108 -2.484 2.921 0.083 C7 SX8 1 SX8 C6 C6 C 0 1 Y N N 15.349 15.817 139.687 -3.623 2.182 0.099 C6 SX8 2 SX8 C1 C1 C 0 1 N N N 11.595 12.434 141.761 -6.760 -3.063 0.065 C1 SX8 3 SX8 N1 N1 N 0 1 Y N N 12.791 12.620 140.969 -6.208 -1.706 0.082 N1 SX8 4 SX8 C5 C5 C 0 1 Y N N 15.457 14.387 139.278 -3.555 0.771 0.060 C5 SX8 5 SX8 C4 C4 C 0 1 Y N N 14.445 12.077 139.775 -6.119 0.489 0.132 C4 SX8 6 SX8 C3 C3 C 0 1 Y N N 14.511 13.490 139.899 -4.807 -0.024 0.079 C3 SX8 7 SX8 C2 C2 C 0 1 Y N N 13.397 13.797 140.667 -4.899 -1.385 0.047 C2 SX8 8 SX8 N2 N2 N 0 1 Y N N 13.410 11.555 140.436 -6.949 -0.520 0.132 N2 SX8 9 SX8 N7 N7 N 0 1 Y N N 16.274 13.905 138.374 -2.396 0.154 0.008 N7 SX8 10 SX8 N6 N6 N 0 1 Y N N 17.077 14.877 137.837 -1.206 0.884 -0.010 N6 SX8 11 SX8 C8 C8 C 0 1 Y N N 17.080 16.232 138.131 -1.240 2.263 0.021 C8 SX8 12 SX8 C9 C9 C 0 1 Y N N 18.042 14.746 136.887 0.110 0.545 -0.059 C9 SX8 13 SX8 N4 N4 N 0 1 Y N N 18.582 15.909 136.609 0.804 1.663 -0.052 N4 SX8 14 SX8 N3 N3 N 0 1 Y N N 17.968 16.855 137.394 0.014 2.678 -0.005 N3 SX8 15 SX8 S1 S1 S 0 1 N N N 18.423 13.225 136.154 0.764 -1.089 -0.122 S1 SX8 16 SX8 C10 C10 C 0 1 Y N N 19.174 12.301 137.473 2.494 -0.816 -0.322 C10 SX8 17 SX8 C18 C18 C 0 1 Y N N 18.556 11.160 138.001 3.317 -0.807 0.785 C18 SX8 18 SX8 C17 C17 C 0 1 Y N N 19.200 10.440 139.034 4.692 -0.589 0.620 C17 SX8 19 SX8 C13 C13 C 0 1 Y N N 20.471 10.854 139.524 5.220 -0.381 -0.680 C13 SX8 20 SX8 C12 C12 C 0 1 Y N N 21.054 11.992 138.976 4.351 -0.397 -1.786 C12 SX8 21 SX8 C11 C11 C 0 1 Y N N 20.424 12.706 137.948 3.022 -0.615 -1.603 C11 SX8 22 SX8 C16 C16 C 0 1 Y N N 18.628 9.297 139.609 5.568 -0.572 1.723 C16 SX8 23 SX8 C15 C15 C 0 1 Y N N 19.308 8.621 140.627 6.895 -0.354 1.488 C15 SX8 24 SX8 C14 C14 C 0 1 Y N N 20.541 9.099 141.041 7.348 -0.156 0.185 C14 SX8 25 SX8 N5 N5 N 0 1 Y N N 21.125 10.197 140.515 6.530 -0.172 -0.839 N5 SX8 26 SX8 H7 H7 H 0 1 N N N 16.153 17.737 139.385 -2.531 4.000 0.112 H7 SX8 27 SX8 H6 H6 H 0 1 N N N 14.627 16.134 140.425 -4.584 2.673 0.142 H6 SX8 28 SX8 H1 H1 H 0 1 N N N 11.864 12.387 142.827 -6.862 -3.426 1.088 H1 SX8 29 SX8 H1A H1A H 0 1 N N N 10.909 13.278 141.593 -7.738 -3.052 -0.416 H1A SX8 30 SX8 H1B H1B H 0 1 N N N 11.102 11.496 141.466 -6.090 -3.721 -0.488 H1B SX8 31 SX8 H4 H4 H 0 1 N N N 15.153 11.490 139.209 -6.390 1.534 0.168 H4 SX8 32 SX8 H2 H2 H 0 1 N N N 13.074 14.783 140.967 -4.074 -2.080 0.001 H2 SX8 33 SX8 H18 H18 H 0 1 N N N 17.598 10.834 137.623 2.905 -0.967 1.771 H18 SX8 34 SX8 H12 H12 H 0 1 N N N 22.009 12.331 139.349 4.740 -0.239 -2.781 H12 SX8 35 SX8 H11 H11 H 0 1 N N N 20.907 13.573 137.521 2.363 -0.630 -2.458 H11 SX8 36 SX8 H16 H16 H 0 1 N N N 17.667 8.940 139.268 5.200 -0.727 2.726 H16 SX8 37 SX8 H15 H15 H 0 1 N N N 18.879 7.741 141.083 7.594 -0.334 2.312 H15 SX8 38 SX8 H14 H14 H 0 1 N N N 21.061 8.567 141.824 8.401 0.015 0.015 H14 SX8 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 SX8 C8 C7 SING Y N 1 SX8 C7 C6 DOUB Y N 2 SX8 C7 H7 SING N N 3 SX8 C5 C6 SING Y N 4 SX8 C6 H6 SING N N 5 SX8 N1 C1 SING N N 6 SX8 C1 H1 SING N N 7 SX8 C1 H1A SING N N 8 SX8 C1 H1B SING N N 9 SX8 N2 N1 SING Y N 10 SX8 C2 N1 SING Y N 11 SX8 N7 C5 DOUB Y N 12 SX8 C5 C3 SING Y N 13 SX8 C4 C3 SING Y N 14 SX8 C4 N2 DOUB Y N 15 SX8 C4 H4 SING N N 16 SX8 C3 C2 DOUB Y N 17 SX8 C2 H2 SING N N 18 SX8 N6 N7 SING Y N 19 SX8 C9 N6 SING Y N 20 SX8 N6 C8 SING Y N 21 SX8 N3 C8 DOUB Y N 22 SX8 S1 C9 SING N N 23 SX8 N4 C9 DOUB Y N 24 SX8 N4 N3 SING Y N 25 SX8 S1 C10 SING N N 26 SX8 C10 C11 DOUB Y N 27 SX8 C10 C18 SING Y N 28 SX8 C18 C17 DOUB Y N 29 SX8 C18 H18 SING N N 30 SX8 C17 C13 SING Y N 31 SX8 C17 C16 SING Y N 32 SX8 C12 C13 DOUB Y N 33 SX8 C13 N5 SING Y N 34 SX8 C11 C12 SING Y N 35 SX8 C12 H12 SING N N 36 SX8 C11 H11 SING N N 37 SX8 C16 C15 DOUB Y N 38 SX8 C16 H16 SING N N 39 SX8 C15 C14 SING Y N 40 SX8 C15 H15 SING N N 41 SX8 N5 C14 DOUB Y N 42 SX8 C14 H14 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 SX8 SMILES ACDLabs 10.04 "n3c(ccc4nnc(Sc2cc1cccnc1cc2)n34)c5cn(nc5)C" SX8 SMILES_CANONICAL CACTVS 3.341 "Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2" SX8 SMILES CACTVS 3.341 "Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2" SX8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c(c4)cccn5" SX8 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c(c4)cccn5" SX8 InChI InChI 1.03 "InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3" SX8 InChIKey InChI 1.03 BCZUAADEACICHN-UHFFFAOYSA-N # 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 SX8 "SYSTEMATIC NAME" ACDLabs 10.04 "6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline" SX8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[5,4-f]pyridazin-3-yl]sulfanyl]quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SX8 "Create component" 2008-07-09 RCSB SX8 "Modify aromatic_flag" 2011-06-04 RCSB SX8 "Modify descriptor" 2011-06-04 RCSB #