data_ZYT # _chem_comp.id ZYT _chem_comp.name "2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N2 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 226.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZYT _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 2WMT _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 ZYT CAA CAA C 0 1 N N N 8.514 0.549 9.179 4.597 0.023 1.116 CAA ZYT 1 ZYT SAI SAI S 0 1 N N N 8.862 -0.996 8.388 3.658 -1.164 0.123 SAI ZYT 2 ZYT CAL CAL C 0 1 Y N N 10.533 -1.011 7.907 2.195 -0.227 -0.171 CAL ZYT 3 ZYT NAG NAG N 0 1 Y N N 11.434 -1.921 8.279 1.116 -0.644 -0.886 NAG ZYT 4 ZYT NAH NAH N 0 1 Y N N 11.067 -0.112 7.097 1.961 0.988 0.268 NAH ZYT 5 ZYT CAM CAM C 0 1 Y N N 12.335 -0.458 6.968 0.747 1.387 -0.148 CAM ZYT 6 ZYT OAB OAB O 0 1 N N N 13.126 0.170 6.282 0.169 2.591 0.116 OAB ZYT 7 ZYT CAN CAN C 0 1 Y N N 12.594 -1.599 7.713 0.198 0.390 -0.870 CAN ZYT 8 ZYT CAC CAC C 0 1 N N N 13.843 -2.208 7.808 -1.157 0.398 -1.529 CAC ZYT 9 ZYT CAK CAK C 0 1 Y N N 15.024 -1.809 7.181 -2.218 0.105 -0.500 CAK ZYT 10 ZYT CAF CAF C 0 1 Y N N 15.216 -0.773 6.367 -2.854 1.021 0.232 CAF ZYT 11 ZYT CAD CAD C 0 1 Y N N 16.478 -0.640 5.913 -3.792 0.514 1.115 CAD ZYT 12 ZYT CAE CAE C 0 1 Y N N 17.353 -1.557 6.340 -3.918 -0.814 1.100 CAE ZYT 13 ZYT SAJ SAJ S 0 1 Y N N 16.488 -2.596 7.348 -2.814 -1.498 -0.085 SAJ ZYT 14 ZYT HAA1 HAA1 H 0 0 N N N 8.442 0.397 10.266 5.558 -0.412 1.390 HAA1 ZYT 15 ZYT HAA2 HAA2 H 0 0 N N N 9.323 1.262 8.962 4.762 0.932 0.537 HAA2 ZYT 16 ZYT HAA3 HAA3 H 0 0 N N N 7.561 0.948 8.801 4.037 0.265 2.019 HAA3 ZYT 17 ZYT HAG HAG H 0 1 N N N 11.267 -2.705 8.877 1.010 -1.503 -1.324 HAG ZYT 18 ZYT HAB HAB H 0 1 N N N 12.745 0.333 5.427 0.364 3.273 -0.542 HAB ZYT 19 ZYT HAC1 HAC1 H 0 0 N N N 14.082 -2.158 8.881 -1.340 1.378 -1.971 HAC1 ZYT 20 ZYT HAC2 HAC2 H 0 0 N N N 13.641 -3.137 7.255 -1.187 -0.363 -2.308 HAC2 ZYT 21 ZYT HAF HAF H 0 1 N N N 14.423 -0.093 6.092 -2.651 2.078 0.143 HAF ZYT 22 ZYT HAD HAD H 0 1 N N N 16.765 0.159 5.245 -4.377 1.146 1.767 HAD ZYT 23 ZYT HAE HAE H 0 1 N N N 18.402 -1.619 6.090 -4.597 -1.381 1.719 HAE ZYT 24 # 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 ZYT CAA SAI SING N N 1 ZYT SAI CAL SING N N 2 ZYT CAL NAG SING Y N 3 ZYT CAL NAH DOUB Y N 4 ZYT NAG CAN SING Y N 5 ZYT NAH CAM SING Y N 6 ZYT CAM OAB SING N N 7 ZYT CAM CAN DOUB Y N 8 ZYT CAN CAC SING N N 9 ZYT CAC CAK SING N N 10 ZYT CAK CAF DOUB Y N 11 ZYT CAK SAJ SING Y N 12 ZYT CAF CAD SING Y N 13 ZYT CAD CAE DOUB Y N 14 ZYT CAE SAJ SING Y N 15 ZYT CAA HAA1 SING N N 16 ZYT CAA HAA2 SING N N 17 ZYT CAA HAA3 SING N N 18 ZYT NAG HAG SING N N 19 ZYT OAB HAB SING N N 20 ZYT CAC HAC1 SING N N 21 ZYT CAC HAC2 SING N N 22 ZYT CAF HAF SING N N 23 ZYT CAD HAD SING N N 24 ZYT CAE HAE SING N N 25 # 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 ZYT SMILES ACDLabs 10.04 "Oc1nc(SC)nc1Cc2sccc2" ZYT SMILES_CANONICAL CACTVS 3.352 "CSc1[nH]c(Cc2sccc2)c(O)n1" ZYT SMILES CACTVS 3.352 "CSc1[nH]c(Cc2sccc2)c(O)n1" ZYT SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CSc1[nH]c(c(n1)O)Cc2cccs2" ZYT SMILES "OpenEye OEToolkits" 1.6.1 "CSc1[nH]c(c(n1)O)Cc2cccs2" ZYT InChI InChI 1.03 "InChI=1S/C9H10N2OS2/c1-13-9-10-7(8(12)11-9)5-6-3-2-4-14-6/h2-4,12H,5H2,1H3,(H,10,11)" ZYT InChIKey InChI 1.03 QWYGHJVEZLVLSU-UHFFFAOYSA-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 ZYT "SYSTEMATIC NAME" ACDLabs 10.04 "2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol" ZYT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-methylsulfanyl-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZYT "Create component" 2009-07-03 EBI ZYT "Modify aromatic_flag" 2011-06-04 RCSB ZYT "Modify descriptor" 2011-06-04 RCSB #