data_RT7 # _chem_comp.id RT7 _chem_comp.name "S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6,8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 Cl3 N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "S-(2-{[4-(aminosulfonyl)-2-chlorophenyl]amino}-2-oxoethyl) 6,8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-26 _chem_comp.pdbx_modified_date 2021-03-13 _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 508.826 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RT7 _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 3I0S _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 RT7 CL30 CL30 CL 0 0 N N N 10.516 15.365 21.276 -8.846 1.644 0.654 CL30 RT7 1 RT7 C4 C4 C 0 1 Y N N 10.647 14.632 19.674 -7.357 0.785 0.413 C4 RT7 2 RT7 C3 C3 C 0 1 Y N N 9.887 13.508 19.456 -6.162 1.479 0.343 C3 RT7 3 RT7 C2 C2 C 0 1 Y N N 9.918 12.869 18.241 -4.978 0.795 0.150 C2 RT7 4 RT7 CL29 CL29 CL 0 0 N N N 8.874 11.410 18.063 -3.477 1.664 0.062 CL29 RT7 5 RT7 C5 C5 C 0 1 Y N N 11.471 15.213 18.733 -7.366 -0.593 0.296 C5 RT7 6 RT7 C6 C6 C 0 1 Y N N 11.577 14.657 17.478 -6.182 -1.286 0.103 C6 RT7 7 RT7 C10 C10 C 0 1 N N N 12.495 15.305 16.462 -6.229 -2.787 -0.015 C10 RT7 8 RT7 C9 C9 C 0 1 N N N 12.560 14.469 15.186 -4.972 -3.309 -0.710 C9 RT7 9 RT7 C8 C8 C 0 1 N N N 12.269 12.981 15.396 -3.739 -2.726 -0.007 C8 RT7 10 RT7 N7 N7 N 0 1 N N N 10.915 12.902 15.916 -3.774 -1.267 -0.176 N7 RT7 11 RT7 C1 C1 C 0 1 Y N N 10.783 13.443 17.181 -4.987 -0.591 0.025 C1 RT7 12 RT7 C11 C11 C 0 1 N N N 9.872 12.389 15.245 -2.660 -0.589 -0.516 C11 RT7 13 RT7 O22 O22 O 0 1 N N N 10.072 11.491 14.443 -2.739 0.385 -1.241 O22 RT7 14 RT7 S12 S12 S 0 1 N N N 8.288 12.940 15.458 -1.090 -1.114 0.087 S12 RT7 15 RT7 C13 C13 C 0 1 N N N 7.141 12.758 14.117 -0.026 0.134 -0.678 C13 RT7 16 RT7 C14 C14 C 0 1 N N N 6.737 11.334 13.805 1.408 -0.122 -0.290 C14 RT7 17 RT7 O23 O23 O 0 1 N N N 6.804 10.977 12.645 1.683 -1.056 0.433 O23 RT7 18 RT7 N15 N15 N 0 1 N N N 6.300 10.543 14.795 2.384 0.688 -0.747 N15 RT7 19 RT7 C16 C16 C 0 1 Y N N 6.358 9.186 14.720 3.725 0.382 -0.486 C16 RT7 20 RT7 C17 C17 C 0 1 Y N N 6.157 8.341 15.920 4.644 1.404 -0.280 C17 RT7 21 RT7 CL24 CL24 CL 0 0 N N N 5.813 9.104 17.503 4.131 3.061 -0.346 CL24 RT7 22 RT7 C18 C18 C 0 1 Y N N 6.229 6.955 15.808 5.968 1.099 -0.023 C18 RT7 23 RT7 C19 C19 C 0 1 Y N N 6.484 6.350 14.572 6.376 -0.221 0.031 C19 RT7 24 RT7 S25 S25 S 0 1 N N N 6.595 4.731 14.430 8.064 -0.606 0.360 S25 RT7 25 RT7 N28 N28 N 0 1 N N N 8.094 4.327 14.836 8.223 -0.746 2.002 N28 RT7 26 RT7 O27 O27 O 0 1 N N N 5.630 4.102 15.297 8.292 -1.901 -0.178 O27 RT7 27 RT7 O26 O26 O 0 1 N N N 6.396 4.321 13.056 8.818 0.537 -0.020 O26 RT7 28 RT7 C20 C20 C 0 1 Y N N 6.674 7.164 13.452 5.463 -1.239 -0.173 C20 RT7 29 RT7 C21 C21 C 0 1 Y N N 6.612 8.549 13.518 4.138 -0.942 -0.426 C21 RT7 30 RT7 H3 H3 H 0 1 N N N 9.260 13.124 20.247 -6.155 2.555 0.440 H3 RT7 31 RT7 H5 H5 H 0 1 N N N 12.032 16.102 18.980 -8.300 -1.131 0.357 H5 RT7 32 RT7 H110 H110 H 0 0 N N N 13.505 15.387 16.890 -6.297 -3.224 0.981 H110 RT7 33 RT7 H210 H210 H 0 0 N N N 12.102 16.302 16.214 -7.106 -3.075 -0.595 H210 RT7 34 RT7 H19 H19 H 0 1 N N N 13.575 14.561 14.772 -4.946 -4.397 -0.649 H19 RT7 35 RT7 H29 H29 H 0 1 N N N 11.781 14.854 14.512 -4.977 -2.999 -1.755 H29 RT7 36 RT7 H18 H18 H 0 1 N N N 12.351 12.433 14.446 -3.765 -2.976 1.054 H18 RT7 37 RT7 H28 H28 H 0 1 N N N 12.991 12.527 16.091 -2.832 -3.128 -0.459 H28 RT7 38 RT7 H113 H113 H 0 0 N N N 7.614 13.175 13.216 -0.124 0.080 -1.762 H113 RT7 39 RT7 H213 H213 H 0 0 N N N 6.222 13.280 14.423 -0.324 1.125 -0.336 H213 RT7 40 RT7 HN15 HN15 H 0 0 N N N 5.918 10.965 15.617 2.158 1.481 -1.256 HN15 RT7 41 RT7 H18A H18A H 0 0 N N N 6.087 6.340 16.684 6.683 1.892 0.137 H18A RT7 42 RT7 H128 H128 H 0 0 N N N 8.652 4.243 14.011 7.452 -0.617 2.577 H128 RT7 43 RT7 H228 H228 H 0 0 N N N 8.480 5.033 15.429 9.087 -0.957 2.389 H228 RT7 44 RT7 H20 H20 H 0 1 N N N 6.877 6.698 12.499 5.785 -2.269 -0.126 H20 RT7 45 RT7 H21 H21 H 0 1 N N N 6.763 9.135 12.623 3.426 -1.738 -0.584 H21 RT7 46 # # 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 RT7 O23 C14 DOUB N N 1 RT7 O26 S25 DOUB N N 2 RT7 C20 C21 DOUB Y N 3 RT7 C20 C19 SING Y N 4 RT7 C21 C16 SING Y N 5 RT7 C14 C13 SING N N 6 RT7 C14 N15 SING N N 7 RT7 C13 S12 SING N N 8 RT7 S25 C19 SING N N 9 RT7 S25 N28 SING N N 10 RT7 S25 O27 DOUB N N 11 RT7 O22 C11 DOUB N N 12 RT7 C19 C18 DOUB Y N 13 RT7 C16 N15 SING N N 14 RT7 C16 C17 DOUB Y N 15 RT7 C9 C8 SING N N 16 RT7 C9 C10 SING N N 17 RT7 C11 S12 SING N N 18 RT7 C11 N7 SING N N 19 RT7 C8 N7 SING N N 20 RT7 C18 C17 SING Y N 21 RT7 N7 C1 SING N N 22 RT7 C17 CL24 SING N N 23 RT7 C10 C6 SING N N 24 RT7 C1 C6 DOUB Y N 25 RT7 C1 C2 SING Y N 26 RT7 C6 C5 SING Y N 27 RT7 CL29 C2 SING N N 28 RT7 C2 C3 DOUB Y N 29 RT7 C5 C4 DOUB Y N 30 RT7 C3 C4 SING Y N 31 RT7 C4 CL30 SING N N 32 RT7 C3 H3 SING N N 33 RT7 C5 H5 SING N N 34 RT7 C10 H110 SING N N 35 RT7 C10 H210 SING N N 36 RT7 C9 H19 SING N N 37 RT7 C9 H29 SING N N 38 RT7 C8 H18 SING N N 39 RT7 C8 H28 SING N N 40 RT7 C13 H113 SING N N 41 RT7 C13 H213 SING N N 42 RT7 N15 HN15 SING N N 43 RT7 C18 H18A SING N N 44 RT7 N28 H128 SING N N 45 RT7 N28 H228 SING N N 46 RT7 C20 H20 SING N N 47 RT7 C21 H21 SING N N 48 # # 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 RT7 SMILES_CANONICAL CACTVS 3.352 "N[S](=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c23)c(Cl)c1" RT7 SMILES CACTVS 3.352 "N[S](=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c23)c(Cl)c1" RT7 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)CSC(=O)N2CCCc3c2c(cc(c3)Cl)Cl" RT7 SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)CSC(=O)N2CCCc3c2c(cc(c3)Cl)Cl" RT7 InChI InChI 1.03 "InChI=1S/C18H16Cl3N3O4S2/c19-11-6-10-2-1-5-24(17(10)14(21)7-11)18(26)29-9-16(25)23-15-4-3-12(8-13(15)20)30(22,27)28/h3-4,6-8H,1-2,5,9H2,(H,23,25)(H2,22,27,28)" RT7 InChIKey InChI 1.03 SZLMFNKKFJUHKQ-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id RT7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "S-[2-[(2-chloro-4-sulfamoyl-phenyl)amino]-2-oxo-ethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RT7 "Create component" 2009-06-26 RCSB RT7 "Modify aromatic_flag" 2011-06-04 RCSB RT7 "Modify descriptor" 2011-06-04 RCSB RT7 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RT7 _pdbx_chem_comp_synonyms.name "S-(2-{[4-(aminosulfonyl)-2-chlorophenyl]amino}-2-oxoethyl) 6,8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioate" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##