data_C6Z # _chem_comp.id C6Z _chem_comp.name "6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 Cl2 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-15 _chem_comp.pdbx_modified_date 2018-03-29 _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 271.166 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C6Z _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 6EZF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 C6Z C2 C1 C 0 1 Y N N 15.116 12.165 -7.700 -3.329 0.629 0.107 C2 C6Z 1 C6Z C3 C2 C 0 1 Y N N 15.681 11.250 -8.576 -2.847 1.150 -1.081 C3 C6Z 2 C6Z C4 C3 C 0 1 Y N N 16.957 10.775 -8.334 -1.717 0.609 -1.664 C4 C6Z 3 C6Z C5 C4 C 0 1 Y N N 17.669 11.200 -7.215 -1.067 -0.452 -1.062 C5 C6Z 4 C6Z C6 C5 C 0 1 Y N N 17.088 12.123 -6.340 -1.549 -0.974 0.125 C6 C6Z 5 C6Z C8 C6 C 0 1 Y N N 15.810 12.598 -6.589 -2.679 -0.433 0.711 C8 C6Z 6 C6Z C15 C7 C 0 1 Y N N 18.285 7.057 -5.959 3.442 -0.844 0.148 C15 C6Z 7 C6Z C16 C8 C 0 1 Y N N 18.344 8.216 -6.725 2.328 -1.381 -0.477 C16 C6Z 8 C6Z CL1 CL1 CL 0 0 N N N 13.520 12.761 -7.978 -4.744 1.314 0.844 CL1 C6Z 9 C6Z CL7 CL2 CL 0 0 N N N 17.874 12.723 -4.916 -0.734 -2.307 0.881 CL7 C6Z 10 C6Z C9 C9 C 0 1 N N N 19.053 10.629 -6.989 0.165 -1.041 -1.699 C9 C6Z 11 C6Z C10 C10 C 0 1 Y N N 18.956 9.352 -6.188 1.392 -0.504 -1.010 C10 C6Z 12 C6Z N11 N1 N 0 1 Y N N 19.480 9.291 -4.976 1.578 0.797 -0.914 N11 C6Z 13 C6Z N12 N2 N 0 1 Y N N 19.434 8.215 -4.252 2.607 1.302 -0.336 N12 C6Z 14 C6Z C13 C11 C 0 1 Y N N 18.858 7.095 -4.685 3.553 0.546 0.202 C13 C6Z 15 C6Z S14 S1 S 0 1 N N N 18.803 5.663 -3.670 4.942 1.293 0.989 S14 C6Z 16 C6Z H1 H1 H 0 1 N N N 15.129 10.911 -9.440 -3.354 1.979 -1.552 H1 C6Z 17 C6Z H2 H2 H 0 1 N N N 17.405 10.069 -9.018 -1.341 1.016 -2.592 H2 C6Z 18 C6Z H3 H3 H 0 1 N N N 15.357 13.308 -5.913 -3.055 -0.839 1.638 H3 C6Z 19 C6Z H4 H4 H 0 1 N N N 17.814 6.161 -6.335 4.198 -1.480 0.583 H4 C6Z 20 C6Z H5 H5 H 0 1 N N N 17.923 8.238 -7.720 2.191 -2.450 -0.547 H5 C6Z 21 C6Z H6 H6 H 0 1 N N N 19.523 10.416 -7.960 0.140 -2.127 -1.604 H6 C6Z 22 C6Z H7 H7 H 0 1 N N N 19.664 11.360 -6.439 0.193 -0.770 -2.755 H7 C6Z 23 C6Z H8 H8 H 0 1 N N N 19.411 6.070 -2.595 5.829 1.414 -0.014 H8 C6Z 24 # 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 C6Z C3 C4 DOUB Y N 1 C6Z C3 C2 SING Y N 2 C6Z C4 C5 SING Y N 3 C6Z CL1 C2 SING N N 4 C6Z C2 C8 DOUB Y N 5 C6Z C5 C9 SING N N 6 C6Z C5 C6 DOUB Y N 7 C6Z C9 C10 SING N N 8 C6Z C16 C10 SING Y N 9 C6Z C16 C15 DOUB Y N 10 C6Z C8 C6 SING Y N 11 C6Z C6 CL7 SING N N 12 C6Z C10 N11 DOUB Y N 13 C6Z C15 C13 SING Y N 14 C6Z N11 N12 SING Y N 15 C6Z C13 N12 DOUB Y N 16 C6Z C13 S14 SING N N 17 C6Z C3 H1 SING N N 18 C6Z C4 H2 SING N N 19 C6Z C8 H3 SING N N 20 C6Z C15 H4 SING N N 21 C6Z C16 H5 SING N N 22 C6Z C9 H6 SING N N 23 C6Z C9 H7 SING N N 24 C6Z S14 H8 SING N N 25 # 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 C6Z InChI InChI 1.03 "InChI=1S/C11H8Cl2N2S/c12-8-2-1-7(10(13)6-8)5-9-3-4-11(16)15-14-9/h1-4,6H,5H2,(H,15,16)" C6Z InChIKey InChI 1.03 AOKAGOZDKVLYMU-UHFFFAOYSA-N C6Z SMILES_CANONICAL CACTVS 3.385 "Sc1ccc(Cc2ccc(Cl)cc2Cl)nn1" C6Z SMILES CACTVS 3.385 "Sc1ccc(Cc2ccc(Cl)cc2Cl)nn1" C6Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1Cl)Cl)Cc2ccc(nn2)S" C6Z SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1Cl)Cl)Cc2ccc(nn2)S" # 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 C6Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C6Z "Create component" 2017-11-15 EBI C6Z "Initial release" 2018-04-04 RCSB #