data_G87 # _chem_comp.id G87 _chem_comp.name Metosulam _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 Cl2 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-14 _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 418.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G87 _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 6DER _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 G87 C13 C1 C 0 1 Y N N -96.495 18.853 -20.702 -0.237 1.362 -0.049 C13 G87 1 G87 C16 C2 C 0 1 Y N N -94.328 21.668 -20.369 -2.890 -0.455 -1.502 C16 G87 2 G87 C01 C3 C 0 1 N N N -93.855 12.533 -20.395 1.701 -3.886 1.167 C01 G87 3 G87 C02 C4 C 0 1 Y N N -94.385 13.728 -19.704 2.327 -2.650 0.572 C02 G87 4 G87 C03 C5 C 0 1 Y N N -95.499 14.369 -20.207 2.008 -1.404 1.078 C03 G87 5 G87 C04 C6 C 0 1 Y N N -96.016 15.510 -19.554 2.585 -0.265 0.529 C04 G87 6 G87 C05 C7 C 0 1 Y N N -95.391 15.991 -18.401 3.481 -0.384 -0.526 C05 G87 7 G87 C06 C8 C 0 1 Y N N -94.277 15.347 -17.901 3.795 -1.634 -1.027 C06 G87 8 G87 C07 C9 C 0 1 Y N N -93.766 14.205 -18.557 3.223 -2.765 -0.474 C07 G87 9 G87 CL CL1 CL 0 0 N N N -96.026 17.425 -17.575 4.204 1.035 -1.216 CL G87 10 G87 N09 N1 N 0 1 N N N -97.157 16.166 -20.090 2.265 0.997 1.038 N09 G87 11 G87 S10 S1 S 0 1 N N N -96.955 17.221 -21.344 1.373 2.055 0.127 S10 G87 12 G87 O11 O1 O 0 1 N N N -98.123 17.290 -22.180 1.954 2.056 -1.169 O11 G87 13 G87 O12 O2 O 0 1 N N N -95.931 16.793 -22.255 1.221 3.230 0.912 O12 G87 14 G87 N14 N2 N 0 1 Y N N -95.311 19.494 -21.020 -0.639 0.634 -1.061 N14 G87 15 G87 N15 N3 N 0 1 Y N N -95.303 20.687 -20.360 -1.971 0.281 -0.811 N15 G87 16 G87 C17 C10 C 0 1 Y N N -94.513 22.813 -19.630 -4.138 -0.618 -0.975 C17 G87 17 G87 C18 C11 C 0 1 Y N N -95.713 22.957 -18.870 -4.440 -0.025 0.259 C18 G87 18 G87 N19 N4 N 0 1 Y N N -96.643 22.000 -18.877 -3.526 0.681 0.900 N19 G87 19 G87 C20 C12 C 0 1 Y N N -96.427 20.806 -19.658 -2.300 0.845 0.389 C20 G87 20 G87 N21 N5 N 0 1 Y N N -97.201 19.636 -19.870 -1.227 1.494 0.826 N21 G87 21 G87 O22 O3 O 0 1 N N N -95.963 24.125 -18.079 -5.675 -0.177 0.796 O22 G87 22 G87 C23 C13 C 0 1 N N N -97.263 24.085 -17.451 -5.916 0.453 2.056 C23 G87 23 G87 O24 O4 O 0 1 N N N -93.186 21.427 -21.156 -2.568 -1.015 -2.690 O24 G87 24 G87 C25 C14 C 0 1 N N N -92.129 22.353 -21.010 -3.587 -1.770 -3.349 C25 G87 25 G87 CL1 CL2 CL 0 0 N N N -96.274 13.762 -21.648 0.888 -1.262 2.397 CL1 G87 26 G87 H1 H1 H 0 1 N N N -93.114 12.842 -21.147 2.326 -4.253 1.981 H1 G87 27 G87 H2 H2 H 0 1 N N N -93.377 11.867 -19.661 0.710 -3.643 1.550 H2 G87 28 G87 H3 H3 H 0 1 N N N -94.680 12.000 -20.891 1.616 -4.655 0.399 H3 G87 29 G87 H4 H4 H 0 1 N N N -93.796 15.717 -17.008 4.491 -1.727 -1.847 H4 G87 30 G87 H5 H5 H 0 1 N N N -92.893 13.703 -18.166 3.474 -3.740 -0.865 H5 G87 31 G87 H6 H6 H 0 1 N N N -97.580 16.677 -19.342 2.565 1.254 1.924 H6 G87 32 G87 H7 H7 H 0 1 N N N -93.763 23.590 -19.625 -4.883 -1.196 -1.501 H7 G87 33 G87 H8 H8 H 0 1 N N N -97.412 24.998 -16.856 -5.223 0.058 2.799 H8 G87 34 G87 H9 H9 H 0 1 N N N -98.042 24.021 -18.225 -5.770 1.529 1.958 H9 G87 35 G87 H10 H10 H 0 1 N N N -97.326 23.205 -16.794 -6.940 0.253 2.372 H10 G87 36 G87 H11 H11 H 0 1 N N N -91.296 22.066 -21.669 -4.444 -1.126 -3.550 H11 G87 37 G87 H12 H12 H 0 1 N N N -92.482 23.358 -21.283 -3.199 -2.162 -4.289 H12 G87 38 G87 H13 H13 H 0 1 N N N -91.786 22.356 -19.965 -3.896 -2.597 -2.710 H13 G87 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 G87 O12 S10 DOUB N N 1 G87 O11 S10 DOUB N N 2 G87 CL1 C03 SING N N 3 G87 S10 C13 SING N N 4 G87 S10 N09 SING N N 5 G87 O24 C25 SING N N 6 G87 O24 C16 SING N N 7 G87 N14 C13 DOUB Y N 8 G87 N14 N15 SING Y N 9 G87 C13 N21 SING Y N 10 G87 C01 C02 SING N N 11 G87 C16 N15 SING Y N 12 G87 C16 C17 DOUB Y N 13 G87 N15 C20 SING Y N 14 G87 C03 C02 DOUB Y N 15 G87 C03 C04 SING Y N 16 G87 N09 C04 SING N N 17 G87 N21 C20 DOUB Y N 18 G87 C02 C07 SING Y N 19 G87 C20 N19 SING Y N 20 G87 C17 C18 SING Y N 21 G87 C04 C05 DOUB Y N 22 G87 N19 C18 DOUB Y N 23 G87 C18 O22 SING N N 24 G87 C07 C06 DOUB Y N 25 G87 C05 C06 SING Y N 26 G87 C05 CL SING N N 27 G87 O22 C23 SING N N 28 G87 C01 H1 SING N N 29 G87 C01 H2 SING N N 30 G87 C01 H3 SING N N 31 G87 C06 H4 SING N N 32 G87 C07 H5 SING N N 33 G87 N09 H6 SING N N 34 G87 C17 H7 SING N N 35 G87 C23 H8 SING N N 36 G87 C23 H9 SING N N 37 G87 C23 H10 SING N N 38 G87 C25 H11 SING N N 39 G87 C25 H12 SING N N 40 G87 C25 H13 SING N N 41 # # 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 G87 SMILES ACDLabs 12.01 "c2(nc1n(c(cc(OC)n1)OC)n2)S(Nc3c(c(C)ccc3Cl)Cl)(=O)=O" G87 InChI InChI 1.03 "InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3" G87 InChIKey InChI 1.03 VGHPMIFEKOFHHQ-UHFFFAOYSA-N G87 SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)n2nc(nc2n1)[S](=O)(=O)Nc3c(Cl)ccc(C)c3Cl" G87 SMILES CACTVS 3.385 "COc1cc(OC)n2nc(nc2n1)[S](=O)(=O)Nc3c(Cl)ccc(C)c3Cl" G87 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1Cl)NS(=O)(=O)c2nc3nc(cc(n3n2)OC)OC)Cl" G87 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1Cl)NS(=O)(=O)c2nc3nc(cc(n3n2)OC)OC)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 G87 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide" G87 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2,6-bis(chloranyl)-3-methyl-phenyl]-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G87 "Create component" 2018-05-14 RCSB G87 "Modify name" 2018-05-14 RCSB G87 "Initial release" 2018-09-26 RCSB G87 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id G87 _pdbx_chem_comp_synonyms.name "N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##