data_H7M # _chem_comp.id H7M _chem_comp.name "3-chloro-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 Cl N4 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2018-06-29 _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 396.872 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H7M _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 6DPT _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 H7M C10 C1 C 0 1 Y N N 19.333 7.272 -29.315 -1.079 -3.792 -0.150 C10 H7M 1 H7M C13 C2 C 0 1 Y N N 19.960 6.463 -26.765 -0.570 -1.097 0.253 C13 H7M 2 H7M C20 C3 C 0 1 Y N N 17.778 9.591 -23.050 3.894 -0.542 -1.992 C20 H7M 3 H7M C21 C4 C 0 1 Y N N 16.822 8.663 -22.583 4.733 -0.406 -0.902 C21 H7M 4 H7M C22 C5 C 0 1 Y N N 17.081 7.299 -22.615 4.274 0.201 0.252 C22 H7M 5 H7M C24 C6 C 0 1 Y N N 18.278 6.838 -23.109 2.971 0.674 0.316 C24 H7M 6 H7M C01 C7 C 0 1 N N N 24.687 7.862 -28.046 -5.143 1.774 1.556 C01 H7M 7 H7M C03 C8 C 0 1 Y N N 24.970 6.692 -30.207 -4.812 1.585 -0.952 C03 H7M 8 H7M C06 C9 C 0 1 Y N N 23.553 5.828 -28.857 -3.634 0.206 0.255 C06 H7M 9 H7M C08 C10 C 0 1 Y N N 20.888 6.314 -27.783 -1.749 -1.666 0.735 C08 H7M 10 H7M C09 C11 C 0 1 Y N N 20.596 6.715 -29.060 -1.998 -3.015 0.530 C09 H7M 11 H7M C11 C12 C 0 1 Y N N 18.409 7.423 -28.302 0.089 -3.228 -0.628 C11 H7M 12 H7M C12 C13 C 0 1 Y N N 18.699 7.018 -27.024 0.346 -1.884 -0.428 C12 H7M 13 H7M C18 C14 C 0 1 Y N N 19.232 7.787 -23.562 2.132 0.535 -0.780 C18 H7M 14 H7M C19 C15 C 0 1 Y N N 18.982 9.146 -23.544 2.596 -0.068 -1.933 C19 H7M 15 H7M N02 N1 N 0 1 Y N N 24.412 6.819 -29.014 -4.554 1.212 0.338 N02 H7M 16 H7M N04 N2 N 0 1 Y N N 24.462 5.624 -30.794 -4.084 0.832 -1.727 N04 H7M 17 H7M N05 N3 N 0 1 Y N N 23.560 5.077 -29.937 -3.388 0.014 -1.021 N05 H7M 18 H7M N14 N4 N 0 1 N N N 20.338 5.991 -25.430 -0.312 0.263 0.456 N14 H7M 19 H7M O16 O1 O 0 1 N N N 21.638 6.382 -23.293 0.559 2.471 -0.219 O16 H7M 20 H7M O17 O2 O 0 1 N N N 21.609 8.174 -24.832 -0.129 0.800 -1.946 O17 H7M 21 H7M O25 O3 O 0 1 N N N 18.639 5.419 -23.203 2.517 1.270 1.449 O25 H7M 22 H7M S07 S1 S 0 1 N N N 22.504 5.550 -27.374 -2.918 -0.673 1.603 S07 H7M 23 H7M S15 S2 S 0 1 N N N 20.785 7.110 -24.242 0.478 1.139 -0.706 S15 H7M 24 H7M CL2 CL1 CL 0 0 N N N 15.817 6.201 -21.994 5.328 0.372 1.622 CL2 H7M 25 H7M H1 H1 H 0 1 N N N 19.081 7.586 -30.317 -1.273 -4.843 -0.306 H1 H7M 26 H7M H2 H2 H 0 1 N N N 17.564 10.649 -23.019 4.254 -1.016 -2.894 H2 H7M 27 H7M H3 H3 H 0 1 N N N 15.878 9.018 -22.196 5.747 -0.774 -0.952 H3 H7M 28 H7M H4 H4 H 0 1 N N N 24.070 7.703 -27.149 -6.048 1.222 1.810 H4 H7M 29 H7M H5 H5 H 0 1 N N N 25.751 7.833 -27.769 -4.427 1.695 2.375 H5 H7M 30 H7M H6 H6 H 0 1 N N N 24.449 8.842 -28.485 -5.391 2.822 1.389 H6 H7M 31 H7M H7 H7 H 0 1 N N N 25.715 7.350 -30.629 -5.496 2.358 -1.270 H7 H7M 32 H7M H8 H8 H 0 1 N N N 21.321 6.605 -29.853 -2.910 -3.458 0.902 H8 H7M 33 H7M H9 H9 H 0 1 N N N 17.447 7.865 -28.517 0.804 -3.839 -1.159 H9 H7M 34 H7M H10 H10 H 0 1 N N N 17.971 7.124 -26.234 1.260 -1.447 -0.803 H10 H7M 35 H7M H11 H11 H 0 1 N N N 19.718 9.846 -23.911 1.943 -0.175 -2.786 H11 H7M 36 H7M H12 H12 H 0 1 N N N 19.556 5.482 -25.070 -0.597 0.693 1.278 H12 H7M 37 H7M H13 H13 H 0 1 N N N 17.925 4.887 -22.872 2.655 2.227 1.473 H13 H7M 38 # 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 H7M N04 C03 DOUB Y N 1 H7M N04 N05 SING Y N 2 H7M C03 N02 SING Y N 3 H7M N05 C06 DOUB Y N 4 H7M C10 C09 DOUB Y N 5 H7M C10 C11 SING Y N 6 H7M C09 C08 SING Y N 7 H7M N02 C06 SING Y N 8 H7M N02 C01 SING N N 9 H7M C06 S07 SING N N 10 H7M C11 C12 DOUB Y N 11 H7M C08 S07 SING N N 12 H7M C08 C13 DOUB Y N 13 H7M C12 C13 SING Y N 14 H7M C13 N14 SING N N 15 H7M N14 S15 SING N N 16 H7M O17 S15 DOUB N N 17 H7M S15 C18 SING N N 18 H7M S15 O16 DOUB N N 19 H7M C18 C19 DOUB Y N 20 H7M C18 C24 SING Y N 21 H7M C19 C20 SING Y N 22 H7M O25 C24 SING N N 23 H7M C24 C22 DOUB Y N 24 H7M C20 C21 DOUB Y N 25 H7M C22 C21 SING Y N 26 H7M C22 CL2 SING N N 27 H7M C10 H1 SING N N 28 H7M C20 H2 SING N N 29 H7M C21 H3 SING N N 30 H7M C01 H4 SING N N 31 H7M C01 H5 SING N N 32 H7M C01 H6 SING N N 33 H7M C03 H7 SING N N 34 H7M C09 H8 SING N N 35 H7M C11 H9 SING N N 36 H7M C12 H10 SING N N 37 H7M C19 H11 SING N N 38 H7M N14 H12 SING N N 39 H7M O25 H13 SING N N 40 # 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 H7M SMILES ACDLabs 12.01 "c2cc(c(NS(c1c(c(ccc1)Cl)O)(=O)=O)cc2)Sc3n(C)cnn3" H7M InChI InChI 1.03 "InChI=1S/C15H13ClN4O3S2/c1-20-9-17-18-15(20)24-12-7-3-2-6-11(12)19-25(22,23)13-8-4-5-10(16)14(13)21/h2-9,19,21H,1H3" H7M InChIKey InChI 1.03 DNTLDOPFKLUBET-UHFFFAOYSA-N H7M SMILES_CANONICAL CACTVS 3.385 "Cn1cnnc1Sc2ccccc2N[S](=O)(=O)c3cccc(Cl)c3O" H7M SMILES CACTVS 3.385 "Cn1cnnc1Sc2ccccc2N[S](=O)(=O)c3cccc(Cl)c3O" H7M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cnnc1Sc2ccccc2NS(=O)(=O)c3cccc(c3O)Cl" H7M SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cnnc1Sc2ccccc2NS(=O)(=O)c3cccc(c3O)Cl" # 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 H7M "SYSTEMATIC NAME" ACDLabs 12.01 "3-chloro-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide" H7M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-chloranyl-~{N}-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-oxidanyl-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 H7M "Create component" 2018-06-11 RCSB H7M "Initial release" 2018-07-04 RCSB #