data_6R5 # _chem_comp.id 6R5 _chem_comp.name "methyl 4-[(3-methoxy-4-methyl-5-oxidanylidene-1,2,4-triazol-1-yl)carbonylsulfamoyl]-5-methyl-thiophene-3-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N4 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-27 _chem_comp.pdbx_modified_date 2017-02-03 _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 390.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6R5 _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 5K6R _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 6R5 C10 C1 C 0 1 Y N N 66.334 -81.476 -15.965 -2.597 -0.623 -0.688 C10 6R5 1 6R5 O01 O1 O 0 1 N N N 68.735 -81.113 -13.672 0.472 1.970 0.302 O01 6R5 2 6R5 C02 C2 C 0 1 N N N 69.541 -81.392 -14.564 0.933 0.877 0.567 C02 6R5 3 6R5 N03 N1 N 0 1 N N N 69.372 -82.610 -15.313 0.203 -0.008 1.276 N03 6R5 4 6R5 S04 S1 S 0 1 N N N 68.088 -83.598 -14.941 -1.367 0.341 1.669 S04 6R5 5 6R5 C05 C3 C 0 1 Y N N 66.591 -82.642 -14.969 -2.261 0.498 0.159 C05 6R5 6 6R5 C06 C4 C 0 1 Y N N 65.441 -82.789 -14.081 -2.695 1.659 -0.317 C06 6R5 7 6R5 C07 C5 C 0 1 N N N 65.292 -83.843 -12.929 -2.490 2.992 0.355 C07 6R5 8 6R5 S08 S2 S 0 1 Y N N 64.313 -81.686 -14.472 -3.540 1.426 -1.837 S08 6R5 9 6R5 C09 C6 C 0 1 Y N N 65.029 -80.900 -15.719 -3.289 -0.260 -1.802 C09 6R5 10 6R5 C11 C7 C 0 1 N N N 67.302 -81.031 -17.036 -2.223 -2.011 -0.382 C11 6R5 11 6R5 O12 O2 O 0 1 N N N 67.656 -79.679 -17.162 -2.679 -3.018 -1.154 O12 6R5 12 6R5 C13 C8 C 0 1 N N N 68.903 -79.474 -17.764 -2.270 -4.363 -0.793 C13 6R5 13 6R5 O14 O3 O 0 1 N N N 67.772 -81.853 -17.796 -1.503 -2.252 0.567 O14 6R5 14 6R5 O15 O4 O 0 1 N N N 68.000 -84.726 -15.826 -1.882 -0.812 2.322 O15 6R5 15 6R5 O16 O5 O 0 1 N N N 68.300 -84.257 -13.671 -1.355 1.631 2.265 O16 6R5 16 6R5 N17 N2 N 0 1 N N N 70.615 -80.475 -14.814 2.172 0.550 0.153 N17 6R5 17 6R5 N18 N3 N 0 1 N N N 70.807 -79.295 -14.113 2.830 -0.667 0.382 N18 6R5 18 6R5 C19 C9 C 0 1 N N N 71.967 -78.644 -14.630 4.004 -0.601 -0.173 C19 6R5 19 6R5 O20 O6 O 0 1 N N N 72.492 -77.417 -14.175 4.936 -1.584 -0.168 O20 6R5 20 6R5 C21 C10 C 0 1 N N N 71.775 -76.861 -13.082 4.596 -2.797 0.508 C21 6R5 21 6R5 N22 N4 N 0 1 N N N 72.492 -79.450 -15.663 4.142 0.632 -0.766 N22 6R5 22 6R5 C23 C11 C 0 1 N N N 73.674 -79.147 -16.446 5.320 1.104 -1.498 C23 6R5 23 6R5 C24 C12 C 0 1 N N N 71.666 -80.585 -15.792 3.007 1.330 -0.564 C24 6R5 24 6R5 O25 O7 O 0 1 N N N 71.818 -81.496 -16.585 2.780 2.461 -0.952 O25 6R5 25 6R5 H1 H1 H 0 1 N N N 70.013 -82.856 -16.040 0.598 -0.849 1.554 H1 6R5 26 6R5 H2 H2 H 0 1 N N N 64.316 -83.715 -12.438 -1.502 3.378 0.103 H2 6R5 27 6R5 H3 H3 H 0 1 N N N 65.361 -84.857 -13.349 -3.251 3.693 0.012 H3 6R5 28 6R5 H4 H4 H 0 1 N N N 66.095 -83.696 -12.192 -2.568 2.870 1.435 H4 6R5 29 6R5 H5 H5 H 0 1 N N N 64.595 -80.080 -16.271 -3.634 -0.947 -2.561 H5 6R5 30 6R5 H6 H6 H 0 1 N N N 69.108 -78.395 -17.827 -1.183 -4.435 -0.830 H6 6R5 31 6R5 H7 H7 H 0 1 N N N 69.685 -79.961 -17.163 -2.614 -4.589 0.216 H7 6R5 32 6R5 H8 H8 H 0 1 N N N 68.897 -79.905 -18.776 -2.705 -5.076 -1.493 H8 6R5 33 6R5 H9 H9 H 0 1 N N N 72.240 -75.910 -12.783 4.390 -2.583 1.556 H9 6R5 34 6R5 H10 H10 H 0 1 N N N 70.732 -76.681 -13.381 3.711 -3.234 0.045 H10 6R5 35 6R5 H11 H11 H 0 1 N N N 71.797 -77.562 -12.235 5.428 -3.498 0.436 H11 6R5 36 6R5 H12 H12 H 0 1 N N N 74.102 -78.191 -16.110 5.221 0.844 -2.553 H12 6R5 37 6R5 H13 H13 H 0 1 N N N 74.416 -79.948 -16.314 5.403 2.186 -1.396 H13 6R5 38 6R5 H14 H14 H 0 1 N N N 73.400 -79.073 -17.509 6.214 0.631 -1.091 H14 6R5 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 6R5 O14 C11 DOUB N N 1 6R5 C13 O12 SING N N 2 6R5 O12 C11 SING N N 3 6R5 C11 C10 SING N N 4 6R5 O25 C24 DOUB N N 5 6R5 C23 N22 SING N N 6 6R5 C10 C09 DOUB Y N 7 6R5 C10 C05 SING Y N 8 6R5 O15 S04 DOUB N N 9 6R5 C24 N22 SING N N 10 6R5 C24 N17 SING N N 11 6R5 C09 S08 SING Y N 12 6R5 N22 C19 SING N N 13 6R5 N03 S04 SING N N 14 6R5 N03 C02 SING N N 15 6R5 C05 S04 SING N N 16 6R5 C05 C06 DOUB Y N 17 6R5 S04 O16 DOUB N N 18 6R5 N17 C02 SING N N 19 6R5 N17 N18 SING N N 20 6R5 C19 O20 SING N N 21 6R5 C19 N18 DOUB N N 22 6R5 C02 O01 DOUB N N 23 6R5 S08 C06 SING Y N 24 6R5 O20 C21 SING N N 25 6R5 C06 C07 SING N N 26 6R5 N03 H1 SING N N 27 6R5 C07 H2 SING N N 28 6R5 C07 H3 SING N N 29 6R5 C07 H4 SING N N 30 6R5 C09 H5 SING N N 31 6R5 C13 H6 SING N N 32 6R5 C13 H7 SING N N 33 6R5 C13 H8 SING N N 34 6R5 C21 H9 SING N N 35 6R5 C21 H10 SING N N 36 6R5 C21 H11 SING N N 37 6R5 C23 H12 SING N N 38 6R5 C23 H13 SING N N 39 6R5 C23 H14 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 6R5 InChI InChI 1.03 "InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18)" 6R5 InChIKey InChI 1.03 XSKZXGDFSCCXQX-UHFFFAOYSA-N 6R5 SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1csc(C)c1[S](=O)(=O)NC(=O)N2N=C(OC)N(C)C2=O" 6R5 SMILES CACTVS 3.385 "COC(=O)c1csc(C)c1[S](=O)(=O)NC(=O)N2N=C(OC)N(C)C2=O" 6R5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)C" 6R5 SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)C" # 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 6R5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "methyl 4-[(3-methoxy-4-methyl-5-oxidanylidene-1,2,4-triazol-1-yl)carbonylsulfamoyl]-5-methyl-thiophene-3-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6R5 "Create component" 2016-05-27 RCSB 6R5 "Other modification" 2016-06-02 RCSB 6R5 "Initial release" 2017-02-08 RCSB #