data_LS8 # _chem_comp.id LS8 _chem_comp.name "4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-26 _chem_comp.pdbx_modified_date 2017-08-04 _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 383.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LS8 _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 5MYG _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 LS8 C15 C1 C 0 1 Y N N -10.903 2.852 -16.686 2.193 -0.363 -0.951 C15 LS8 1 LS8 C2 C2 C 0 1 Y N N -7.762 -1.595 -17.160 -2.273 1.847 0.612 C2 LS8 2 LS8 C3 C3 C 0 1 Y N N -7.696 -2.057 -15.847 -3.443 2.306 0.006 C3 LS8 3 LS8 C14 C4 C 0 1 N N N -9.718 3.591 -17.050 3.067 0.426 -1.821 C14 LS8 4 LS8 C4 C5 C 0 1 Y N N -8.862 -2.384 -15.153 -4.281 1.406 -0.656 C4 LS8 5 LS8 C5 C6 C 0 1 Y N N -10.093 -2.256 -15.771 -3.949 0.067 -0.709 C5 LS8 6 LS8 C12 C7 C 0 1 N N N -10.401 5.421 -15.596 4.533 0.716 0.057 C12 LS8 7 LS8 C11 C8 C 0 1 N N N -12.418 5.286 -14.261 4.121 -0.212 2.262 C11 LS8 8 LS8 C6 C9 C 0 1 Y N N -10.168 -1.795 -17.081 -2.789 -0.386 -0.108 C6 LS8 9 LS8 C1 C10 C 0 1 Y N N -8.992 -1.460 -17.779 -1.947 0.503 0.548 C1 LS8 10 LS8 C18 C11 C 0 1 N N N -6.408 -2.200 -15.216 -3.785 3.696 0.063 C18 LS8 11 LS8 C10 C12 C 0 1 Y N N -11.810 3.441 -15.793 2.563 -0.559 0.393 C10 LS8 12 LS8 C13 C13 C 0 1 N N N -9.471 4.829 -16.555 4.207 0.941 -1.298 C13 LS8 13 LS8 N2 N1 N 0 1 N N N -5.371 -2.301 -14.750 -4.055 4.798 0.109 N2 LS8 14 LS8 O O1 O 0 1 N N N -9.158 -1.014 -19.063 -0.808 0.051 1.136 O LS8 15 LS8 C C14 C 0 1 N N N -7.990 -0.717 -19.817 0.005 1.019 1.803 C LS8 16 LS8 S S1 S 0 1 N N N -11.774 -1.680 -17.828 -2.374 -2.097 -0.180 S LS8 17 LS8 O1 O2 O 0 1 N N N -11.641 -1.256 -19.189 -2.041 -2.486 1.145 O1 LS8 18 LS8 O2 O3 O 0 1 N N N -12.459 -2.901 -17.532 -3.396 -2.726 -0.941 O2 LS8 19 LS8 N N2 N 0 1 N N N -12.587 -0.484 -17.075 -0.983 -2.227 -1.069 N LS8 20 LS8 C7 C15 C 0 1 Y N N -12.321 0.890 -16.781 0.207 -1.668 -0.590 C7 LS8 21 LS8 C16 C16 C 0 1 Y N N -11.169 1.567 -17.182 1.007 -0.924 -1.437 C16 LS8 22 LS8 C9 C17 C 0 1 Y N N -12.971 2.775 -15.438 1.741 -1.307 1.230 C9 LS8 23 LS8 C8 C18 C 0 1 Y N N -13.226 1.512 -15.934 0.573 -1.850 0.743 C8 LS8 24 LS8 C17 C19 C 0 1 N N N -8.308 5.660 -16.979 5.130 1.757 -2.166 C17 LS8 25 LS8 O3 O4 O 0 1 N N N -10.186 6.518 -15.089 5.563 1.189 0.506 O3 LS8 26 LS8 N1 N3 N 0 1 N N N -11.523 4.706 -15.257 3.737 -0.007 0.863 N1 LS8 27 LS8 H1 H1 H 0 1 N N N -6.857 -1.343 -17.692 -1.621 2.538 1.125 H1 LS8 28 LS8 H2 H2 H 0 1 N N N -9.010 3.147 -17.734 2.810 0.593 -2.856 H2 LS8 29 LS8 H3 H3 H 0 1 N N N -8.803 -2.737 -14.134 -5.188 1.757 -1.126 H3 LS8 30 LS8 H4 H4 H 0 1 N N N -10.995 -2.514 -15.236 -4.597 -0.628 -1.221 H4 LS8 31 LS8 H5 H5 H 0 1 N N N -12.039 6.273 -13.957 5.069 0.291 2.456 H5 LS8 32 LS8 H6 H6 H 0 1 N N N -13.424 5.397 -14.692 3.352 0.200 2.915 H6 LS8 33 LS8 H7 H7 H 0 1 N N N -12.467 4.625 -13.383 4.230 -1.279 2.457 H7 LS8 34 LS8 H8 H8 H 0 1 N N N -8.279 -0.373 -20.821 -0.570 1.489 2.600 H8 LS8 35 LS8 H9 H9 H 0 1 N N N -7.417 0.073 -19.309 0.881 0.527 2.227 H9 LS8 36 LS8 H10 H10 H 0 1 N N N -7.370 -1.621 -19.904 0.325 1.778 1.089 H10 LS8 37 LS8 H11 H11 H 0 1 N N N -13.442 -0.438 -17.592 -0.993 -2.690 -1.921 H11 LS8 38 LS8 H12 H12 H 0 1 N N N -10.482 1.102 -17.874 0.718 -0.776 -2.467 H12 LS8 39 LS8 H13 H13 H 0 1 N N N -13.679 3.245 -14.771 2.019 -1.462 2.262 H13 LS8 40 LS8 H14 H14 H 0 1 N N N -14.139 1.004 -15.660 -0.059 -2.433 1.396 H14 LS8 41 LS8 H15 H15 H 0 1 N N N -8.325 6.618 -16.438 4.845 2.808 -2.112 H15 LS8 42 LS8 H16 H16 H 0 1 N N N -7.374 5.126 -16.751 6.155 1.640 -1.817 H16 LS8 43 LS8 H17 H17 H 0 1 N N N -8.367 5.849 -18.061 5.056 1.413 -3.198 H17 LS8 44 # 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 LS8 C O SING N N 1 LS8 O1 S DOUB N N 2 LS8 O C1 SING N N 3 LS8 S O2 DOUB N N 4 LS8 S C6 SING N N 5 LS8 S N SING N N 6 LS8 C1 C2 DOUB Y N 7 LS8 C1 C6 SING Y N 8 LS8 C16 C7 DOUB Y N 9 LS8 C16 C15 SING Y N 10 LS8 C2 C3 SING Y N 11 LS8 C6 C5 DOUB Y N 12 LS8 N C7 SING N N 13 LS8 C14 C15 SING N N 14 LS8 C14 C13 DOUB N N 15 LS8 C17 C13 SING N N 16 LS8 C7 C8 SING Y N 17 LS8 C15 C10 DOUB Y N 18 LS8 C13 C12 SING N N 19 LS8 C8 C9 DOUB Y N 20 LS8 C3 C18 SING N N 21 LS8 C3 C4 DOUB Y N 22 LS8 C10 C9 SING Y N 23 LS8 C10 N1 SING N N 24 LS8 C5 C4 SING Y N 25 LS8 C12 N1 SING N N 26 LS8 C12 O3 DOUB N N 27 LS8 N1 C11 SING N N 28 LS8 C18 N2 TRIP N N 29 LS8 C2 H1 SING N N 30 LS8 C14 H2 SING N N 31 LS8 C4 H3 SING N N 32 LS8 C5 H4 SING N N 33 LS8 C11 H5 SING N N 34 LS8 C11 H6 SING N N 35 LS8 C11 H7 SING N N 36 LS8 C H8 SING N N 37 LS8 C H9 SING N N 38 LS8 C H10 SING N N 39 LS8 N H11 SING N N 40 LS8 C16 H12 SING N N 41 LS8 C9 H13 SING N N 42 LS8 C8 H14 SING N N 43 LS8 C17 H15 SING N N 44 LS8 C17 H16 SING N N 45 LS8 C17 H17 SING N N 46 # 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 LS8 InChI InChI 1.03 "InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3" LS8 InChIKey InChI 1.03 UEMQPCYDWCSVCU-UHFFFAOYSA-N LS8 SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)C(=Cc3c2)C)C#N" LS8 SMILES CACTVS 3.385 "COc1cc(ccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)C(=Cc3c2)C)C#N" LS8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=Cc2cc(ccc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3OC)C#N" LS8 SMILES "OpenEye OEToolkits" 2.0.6 "CC1=Cc2cc(ccc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3OC)C#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 LS8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LS8 "Create component" 2017-01-26 EBI LS8 "Initial release" 2017-08-09 RCSB #