data_WHF # _chem_comp.id WHF _chem_comp.name "3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N3 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-06 _chem_comp.pdbx_modified_date 2012-05-18 _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 239.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WHF _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 2YHU _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 WHF CAE CAE C 0 1 Y N N -19.734 -14.790 23.284 -4.139 -0.797 -0.119 CAE WHF 1 WHF CAC CAC C 0 1 Y N N -18.469 -15.120 22.954 -5.127 0.156 -0.109 CAC WHF 2 WHF CAD CAD C 0 1 Y N N -18.259 -16.429 22.747 -4.696 1.421 -0.005 CAD WHF 3 WHF SAJ SAJ S 0 1 Y N N -19.733 -17.250 22.985 -2.994 1.482 0.088 SAJ WHF 4 WHF CAO CAO C 0 1 Y N N -20.569 -15.835 23.349 -2.877 -0.269 -0.019 CAO WHF 5 WHF CAL CAL C 0 1 N N N -22.048 -15.758 23.693 -1.676 -1.013 -0.003 CAL WHF 6 WHF OAB OAB O 0 1 N N N -22.725 -16.783 23.693 -1.712 -2.224 -0.083 OAB WHF 7 WHF CAF CAF C 0 1 N N N -22.669 -14.389 23.997 -0.352 -0.304 0.112 CAF WHF 8 WHF CAG CAG C 0 1 N N N -24.141 -14.480 24.412 0.780 -1.333 0.105 CAG WHF 9 WHF CAN CAN C 0 1 Y N N -24.905 -13.208 24.033 2.105 -0.623 0.220 CAN WHF 10 WHF SAK SAK S 0 1 Y N N -26.545 -13.009 24.351 3.092 -0.043 -1.123 SAK WHF 11 WHF NAI NAI N 0 1 Y N N -24.468 -12.089 23.419 2.717 -0.327 1.320 NAI WHF 12 WHF NAH NAH N 0 1 Y N N -25.321 -11.198 23.225 3.823 0.272 1.238 NAH WHF 13 WHF CAM CAM C 0 1 Y N N -26.560 -11.484 23.655 4.272 0.552 0.048 CAM WHF 14 WHF NAA NAA N 0 1 N N N -27.623 -10.688 23.552 5.461 1.203 -0.247 NAA WHF 15 WHF HAE HAE H 0 1 N N N -20.046 -13.774 23.478 -4.336 -1.856 -0.193 HAE WHF 16 WHF HAC HAC H 0 1 N N N -17.683 -14.385 22.863 -6.174 -0.096 -0.180 HAC WHF 17 WHF HAD HAD H 0 1 N N N -17.318 -16.884 22.476 -5.342 2.286 0.017 HAD WHF 18 WHF HAF1 HAF1 H 0 0 N N N -22.105 -13.929 24.822 -0.230 0.377 -0.732 HAF1 WHF 19 WHF HAF2 HAF2 H 0 0 N N N -22.603 -13.770 23.090 -0.322 0.263 1.042 HAF2 WHF 20 WHF HAG1 HAG1 H 0 0 N N N -24.602 -15.338 23.901 0.658 -2.013 0.948 HAG1 WHF 21 WHF HAG2 HAG2 H 0 0 N N N -24.196 -14.616 25.502 0.751 -1.899 -0.826 HAG2 WHF 22 WHF HAA1 HAA1 H 0 0 N N N -28.419 -11.140 23.956 5.707 1.368 -1.171 HAA1 WHF 23 WHF HAA2 HAA2 H 0 0 N N N -27.446 -9.831 24.036 6.046 1.493 0.470 HAA2 WHF 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 WHF CAE CAC SING Y N 1 WHF CAE CAO DOUB Y N 2 WHF CAC CAD DOUB Y N 3 WHF CAD SAJ SING Y N 4 WHF SAJ CAO SING Y N 5 WHF CAO CAL SING N N 6 WHF CAL OAB DOUB N N 7 WHF CAL CAF SING N N 8 WHF CAF CAG SING N N 9 WHF CAG CAN SING N N 10 WHF CAN SAK SING Y N 11 WHF CAN NAI DOUB Y N 12 WHF SAK CAM SING Y N 13 WHF NAI NAH SING Y N 14 WHF NAH CAM DOUB Y N 15 WHF CAM NAA SING N N 16 WHF CAE HAE SING N N 17 WHF CAC HAC SING N N 18 WHF CAD HAD SING N N 19 WHF CAF HAF1 SING N N 20 WHF CAF HAF2 SING N N 21 WHF CAG HAG1 SING N N 22 WHF CAG HAG2 SING N N 23 WHF NAA HAA1 SING N N 24 WHF NAA HAA2 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 WHF SMILES ACDLabs 12.01 "O=C(c1sccc1)CCc2nnc(s2)N" WHF SMILES_CANONICAL CACTVS 3.370 "Nc1sc(CCC(=O)c2sccc2)nn1" WHF SMILES CACTVS 3.370 "Nc1sc(CCC(=O)c2sccc2)nn1" WHF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(sc1)C(=O)CCc2nnc(s2)N" WHF SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(sc1)C(=O)CCc2nnc(s2)N" WHF InChI InChI 1.03 "InChI=1S/C9H9N3OS2/c10-9-12-11-8(15-9)4-3-6(13)7-2-1-5-14-7/h1-2,5H,3-4H2,(H2,10,12)" WHF InChIKey InChI 1.03 ODSWRTIXISBLTP-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 WHF "SYSTEMATIC NAME" ACDLabs 12.01 "3-(5-amino-1,3,4-thiadiazol-2-yl)-1-thiophen-2-ylpropan-1-one" WHF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-(5-azanyl-1,3,4-thiadiazol-2-yl)-1-thiophen-2-yl-propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WHF "Create component" 2011-05-06 EBI WHF "Modify aromatic_flag" 2011-06-04 RCSB WHF "Modify descriptor" 2011-06-04 RCSB #