data_X0Q # _chem_comp.id X0Q _chem_comp.name "5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 N5 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-15 _chem_comp.pdbx_modified_date 2014-09-05 _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 331.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X0Q _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 4BF6 _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 X0Q O22 O22 O 0 1 N N N -7.293 1.083 16.678 -6.198 -0.517 -0.634 O22 X0Q 1 X0Q S21 S21 S 0 1 N N N -5.824 0.981 16.714 -5.326 0.478 -0.116 S21 X0Q 2 X0Q O23 O23 O 0 1 N N N -5.367 1.088 18.081 -5.167 1.758 -0.712 O23 X0Q 3 X0Q N24 N24 N 0 1 N N N -5.366 -0.411 16.112 -5.799 0.746 1.448 N24 X0Q 4 X0Q C19 C19 C 0 1 Y N N -5.152 2.187 15.674 -3.721 -0.247 -0.059 C19 X0Q 5 X0Q S20 S20 S 0 1 Y N N -6.135 3.449 15.044 -2.206 0.646 -0.071 S20 X0Q 6 X0Q C16 C16 C 0 1 Y N N -4.812 4.246 14.285 -1.287 -0.851 0.006 C16 X0Q 7 X0Q C17 C17 C 0 1 Y N N -3.629 3.572 14.505 -2.134 -1.897 0.036 C17 X0Q 8 X0Q C18 C18 C 0 1 Y N N -3.831 2.461 15.372 -3.472 -1.557 0.005 C18 X0Q 9 X0Q C14 C14 C 0 1 Y N N -5.073 5.447 13.429 0.190 -0.946 0.034 C14 X0Q 10 X0Q C15 C15 C 0 1 Y N N -4.139 6.253 12.821 1.056 0.107 0.005 C15 X0Q 11 X0Q N11 N11 N 0 1 Y N N -4.981 7.121 12.201 2.311 -0.419 0.048 N11 X0Q 12 X0Q N12 N12 N 0 1 Y N N -6.366 6.858 12.332 2.159 -1.812 0.104 N12 X0Q 13 X0Q N13 N13 N 0 1 Y N N -6.387 5.759 13.154 0.900 -2.083 0.099 N13 X0Q 14 X0Q C10 C10 C 0 1 Y N N -4.567 8.170 11.451 3.520 0.292 0.039 C10 X0Q 15 X0Q C9 C9 C 0 1 Y N N -3.316 8.223 10.794 3.509 1.681 0.085 C9 X0Q 16 X0Q C8 C8 C 0 1 Y N N -2.901 9.352 10.039 4.696 2.388 0.076 C8 X0Q 17 X0Q C7 C7 C 0 1 Y N N -3.737 10.447 9.895 5.902 1.718 0.020 C7 X0Q 18 X0Q C4 C4 C 0 1 Y N N -4.995 10.415 10.519 5.924 0.323 -0.027 C4 X0Q 19 X0Q C3 C3 C 0 1 Y N N -5.391 9.298 11.289 4.725 -0.390 -0.012 C3 X0Q 20 X0Q C5 C5 C 0 1 N N N -5.772 11.447 10.453 7.174 -0.374 -0.086 C5 X0Q 21 X0Q N22 N22 N 0 1 N N N -6.459 12.385 10.428 8.165 -0.927 -0.132 N22 X0Q 22 X0Q H242 H242 H 0 0 N N N -4.368 -0.474 16.139 -6.600 0.322 1.792 H242 X0Q 23 X0Q H241 H241 H 0 0 N N N -5.762 -1.154 16.652 -5.273 1.327 2.021 H241 X0Q 24 X0Q H18 H18 H 0 1 N N N -3.013 1.876 15.765 -4.259 -2.296 0.028 H18 X0Q 25 X0Q H17 H17 H 0 1 N N N -2.677 3.850 14.077 -1.794 -2.921 0.083 H17 X0Q 26 X0Q H15 H15 H 0 1 N N N -3.060 6.209 12.833 0.796 1.154 -0.043 H15 X0Q 27 X0Q H9 H9 H 0 1 N N N -2.652 7.374 10.869 2.568 2.210 0.129 H9 X0Q 28 X0Q H3 H3 H 0 1 N N N -6.358 9.311 11.769 4.735 -1.469 -0.043 H3 X0Q 29 X0Q H8 H8 H 0 1 N N N -1.926 9.357 9.574 4.681 3.467 0.112 H8 X0Q 30 X0Q H7 H7 H 0 1 N N N -3.429 11.305 9.316 6.828 2.274 0.012 H7 X0Q 31 # 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 X0Q O22 S21 DOUB N N 1 X0Q S21 O23 DOUB N N 2 X0Q S21 N24 SING N N 3 X0Q S21 C19 SING N N 4 X0Q C19 S20 SING Y N 5 X0Q C19 C18 DOUB Y N 6 X0Q S20 C16 SING Y N 7 X0Q C16 C17 DOUB Y N 8 X0Q C16 C14 SING N N 9 X0Q C17 C18 SING Y N 10 X0Q C14 C15 DOUB Y N 11 X0Q C14 N13 SING Y N 12 X0Q C15 N11 SING Y N 13 X0Q N11 N12 SING Y N 14 X0Q N11 C10 SING N N 15 X0Q N12 N13 DOUB Y N 16 X0Q C10 C9 SING Y N 17 X0Q C10 C3 DOUB Y N 18 X0Q C9 C8 DOUB Y N 19 X0Q C8 C7 SING Y N 20 X0Q C7 C4 DOUB Y N 21 X0Q C4 C3 SING Y N 22 X0Q C4 C5 SING N N 23 X0Q C5 N22 TRIP N N 24 X0Q N24 H242 SING N N 25 X0Q N24 H241 SING N N 26 X0Q C18 H18 SING N N 27 X0Q C17 H17 SING N N 28 X0Q C15 H15 SING N N 29 X0Q C9 H9 SING N N 30 X0Q C3 H3 SING N N 31 X0Q C8 H8 SING N N 32 X0Q C7 H7 SING N N 33 # 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 X0Q SMILES ACDLabs 12.01 "O=S(=O)(c3sc(c2nnn(c1cc(C#N)ccc1)c2)cc3)N" X0Q InChI InChI 1.03 "InChI=1S/C13H9N5O2S2/c14-7-9-2-1-3-10(6-9)18-8-11(16-17-18)12-4-5-13(21-12)22(15,19)20/h1-6,8H,(H2,15,19,20)" X0Q InChIKey InChI 1.03 SUOSUWXLPRQCMG-UHFFFAOYSA-N X0Q SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc(c3)C#N" X0Q SMILES CACTVS 3.385 "N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc(c3)C#N" X0Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N)C#N" X0Q SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N)C#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 X0Q "SYSTEMATIC NAME" ACDLabs 12.01 "5-[1-(3-cyanophenyl)-1H-1,2,3-triazol-4-yl]thiophene-2-sulfonamide" X0Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[1-(3-cyanophenyl)-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 X0Q "Create component" 2013-03-15 EBI X0Q "Modify formula" 2013-03-18 EBI X0Q "Modify value order" 2013-03-18 EBI X0Q "Other modification" 2013-03-18 EBI X0Q "Initial release" 2014-01-22 RCSB X0Q "Modify descriptor" 2014-09-05 RCSB #