data_Y0R # _chem_comp.id Y0R _chem_comp.name "5-[1-(4-methylphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N4 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-22 _chem_comp.pdbx_modified_date 2015-11-06 _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 320.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y0R _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 5FL6 _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 Y0R S1 S1 S 0 1 N N N -25.754 10.373 -33.600 5.003 -0.705 -0.085 S1 Y0R 1 Y0R N2 N2 N 0 1 N N N -25.053 10.959 -34.923 5.442 -0.977 1.488 N2 Y0R 2 Y0R O5 O5 O 0 1 N N N -24.841 10.428 -32.493 5.952 0.211 -0.614 O5 Y0R 3 Y0R O6 O6 O 0 1 N N N -26.201 9.044 -33.835 4.750 -1.980 -0.658 O6 Y0R 4 Y0R C7 C7 C 0 1 Y N N -27.019 11.333 -33.067 3.458 0.143 -0.056 C7 Y0R 5 Y0R S8 S8 S 0 1 Y N N -28.528 10.656 -32.562 1.879 -0.632 -0.056 S8 Y0R 6 Y0R C9 C9 C 0 1 Y N N -29.168 12.184 -32.140 1.077 0.933 -0.020 C9 Y0R 7 Y0R C10 C10 C 0 1 Y N N -28.236 13.208 -32.341 2.002 1.912 -0.010 C10 Y0R 8 Y0R C11 C11 C 0 1 Y N N -27.002 12.724 -32.877 3.310 1.469 -0.024 C11 Y0R 9 Y0R C12 C12 C 0 1 Y N N -30.550 12.205 -31.542 -0.388 1.142 -0.003 C12 Y0R 10 Y0R C13 C13 C 0 1 Y N N -31.063 13.186 -30.703 -1.332 0.158 -0.013 C13 Y0R 11 Y0R N14 N14 N 0 1 Y N N -32.266 12.670 -30.389 -2.544 0.780 0.009 N14 Y0R 12 Y0R N15 N15 N 0 1 Y N N -32.517 11.399 -30.947 -2.285 2.158 0.032 N15 Y0R 13 Y0R N16 N16 N 0 1 Y N N -31.347 11.119 -31.669 -1.009 2.331 0.030 N16 Y0R 14 Y0R C23 C23 C 0 1 N N N -36.192 15.135 -26.992 -7.641 -1.717 0.007 C23 Y0R 15 Y0R C24 C24 C 0 1 Y N N -33.195 13.259 -29.596 -3.803 0.163 0.009 C24 Y0R 16 Y0R C25 C25 C 0 1 Y N N -32.876 14.225 -28.623 -4.956 0.936 0.033 C25 Y0R 17 Y0R C26 C26 C 0 1 Y N N -33.834 14.825 -27.803 -6.195 0.326 0.033 C26 Y0R 18 Y0R C27 C27 C 0 1 Y N N -35.175 14.483 -27.896 -6.288 -1.054 0.007 C27 Y0R 19 Y0R C28 C28 C 0 1 Y N N -35.548 13.522 -28.837 -5.141 -1.826 -0.017 C28 Y0R 20 Y0R C29 C29 C 0 1 Y N N -34.578 12.930 -29.658 -3.899 -1.221 -0.023 C29 Y0R 21 Y0R H1N2 H1N2 H 0 0 N N N -24.742 11.893 -34.750 5.977 -1.754 1.715 H1N2 Y0R 22 Y0R H2N2 H2N2 H 0 0 N N N -24.270 10.387 -35.167 5.165 -0.359 2.183 H2N2 Y0R 23 Y0R H10 H10 H 0 1 N N N -28.427 14.247 -32.117 1.742 2.960 0.012 H10 Y0R 24 Y0R H11 H11 H 0 1 N N N -26.156 13.354 -33.109 4.151 2.147 -0.013 H11 Y0R 25 Y0R H13 H13 H 0 1 N N N -30.615 14.116 -30.386 -1.154 -0.907 -0.035 H13 Y0R 26 Y0R H123 H123 H 0 0 N N N -36.295 14.545 -26.069 -7.977 -1.857 -1.020 H123 Y0R 27 Y0R H223 H223 H 0 0 N N N -35.860 16.153 -26.741 -7.571 -2.685 0.502 H223 Y0R 28 Y0R H323 H323 H 0 0 N N N -37.163 15.182 -27.507 -8.354 -1.087 0.539 H323 Y0R 29 Y0R H25 H25 H 0 1 N N N -31.843 14.516 -28.505 -4.884 2.014 0.053 H25 Y0R 30 Y0R H26 H26 H 0 1 N N N -33.525 15.569 -27.083 -7.093 0.927 0.052 H26 Y0R 31 Y0R H28 H28 H 0 1 N N N -36.585 13.234 -28.933 -5.217 -2.903 -0.037 H28 Y0R 32 Y0R H29 H29 H 0 1 N N N -34.897 12.187 -30.374 -3.004 -1.825 -0.047 H29 Y0R 33 # 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 Y0R N2 S1 SING N N 1 Y0R O6 S1 DOUB N N 2 Y0R S1 C7 SING N N 3 Y0R S1 O5 DOUB N N 4 Y0R C7 C11 DOUB Y N 5 Y0R C7 S8 SING Y N 6 Y0R C11 C10 SING Y N 7 Y0R S8 C9 SING Y N 8 Y0R C10 C9 DOUB Y N 9 Y0R C9 C12 SING N N 10 Y0R N16 C12 SING Y N 11 Y0R N16 N15 DOUB Y N 12 Y0R C12 C13 DOUB Y N 13 Y0R N15 N14 SING Y N 14 Y0R C13 N14 SING Y N 15 Y0R N14 C24 SING N N 16 Y0R C29 C24 DOUB Y N 17 Y0R C29 C28 SING Y N 18 Y0R C24 C25 SING Y N 19 Y0R C28 C27 DOUB Y N 20 Y0R C25 C26 DOUB Y N 21 Y0R C27 C26 SING Y N 22 Y0R C27 C23 SING N N 23 Y0R N2 H1N2 SING N N 24 Y0R N2 H2N2 SING N N 25 Y0R C10 H10 SING N N 26 Y0R C11 H11 SING N N 27 Y0R C13 H13 SING N N 28 Y0R C23 H123 SING N N 29 Y0R C23 H223 SING N N 30 Y0R C23 H323 SING N N 31 Y0R C25 H25 SING N N 32 Y0R C26 H26 SING N N 33 Y0R C28 H28 SING N N 34 Y0R C29 H29 SING N N 35 # 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 Y0R InChI InChI 1.03 "InChI=1S/C13H12N4O2S2/c1-9-2-4-10(5-3-9)17-8-11(15-16-17)12-6-7-13(20-12)21(14,18)19/h2-8H,1H3,(H2,14,18,19)" Y0R InChIKey InChI 1.03 SEKFZZJSHYKIBE-UHFFFAOYSA-N Y0R SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=O)=O" Y0R SMILES CACTVS 3.385 "Cc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=O)=O" Y0R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N" Y0R SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)n2cc(nn2)c3ccc(s3)S(=O)(=O)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 Y0R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[1-(4-methylphenyl)-1,2,3-triazol-4-yl]thiophene-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 Y0R "Create component" 2015-10-22 EBI Y0R "Initial release" 2015-11-11 RCSB #