data_WGT # _chem_comp.id WGT _chem_comp.name ;ethyl 5'-amino[2,3'-bithiophene]-4'-carboxylate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-16 _chem_comp.pdbx_modified_date 2016-03-18 _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 253.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WGT _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 5fzd _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 WGT C C C 0 1 N N N 92.277 61.291 13.479 0.094 -4.287 1.383 C WGT 1 WGT N N N 0 1 N N N 89.024 65.796 15.639 3.463 -0.201 -0.357 N WGT 2 WGT O O O 0 1 N N N 90.252 61.943 14.627 0.564 -2.078 0.523 O WGT 3 WGT S S S 0 1 Y N N 86.893 65.515 14.063 2.445 2.252 0.294 S WGT 4 WGT C1 C1 C 0 1 N N N 91.575 61.351 14.833 0.184 -3.401 0.139 C1 WGT 5 WGT O1 O1 O 0 1 N N N 91.095 63.979 14.963 0.480 -1.486 -1.619 O1 WGT 6 WGT S1 S1 S 0 1 Y N N 86.505 61.375 11.718 -2.292 0.258 -1.109 S1 WGT 7 WGT C2 C2 C 0 1 N N N 90.177 63.275 14.627 0.689 -1.166 -0.464 C2 WGT 8 WGT C3 C3 C 0 1 Y N N 88.830 63.798 14.219 1.064 0.166 -0.154 C3 WGT 9 WGT C4 C4 C 0 1 Y N N 87.803 63.231 13.275 0.109 1.222 0.150 C4 WGT 10 WGT C5 C5 C 0 1 Y N N 86.744 64.094 13.129 0.700 2.395 0.411 C5 WGT 11 WGT C6 C6 C 0 1 Y N N 88.418 65.030 14.721 2.364 0.598 -0.109 C6 WGT 12 WGT C7 C7 C 0 1 Y N N 87.881 61.942 12.583 -1.355 1.021 0.169 C7 WGT 13 WGT C8 C8 C 0 1 Y N N 88.900 61.016 12.536 -2.179 1.394 1.169 C8 WGT 14 WGT C9 C9 C 0 1 Y N N 88.545 59.885 11.816 -3.511 1.100 0.958 C9 WGT 15 WGT C10 C10 C 0 1 Y N N 87.295 59.931 11.318 -3.780 0.492 -0.200 C10 WGT 16 WGT H H H 0 1 N N N 93.277 60.849 13.603 -0.650 -3.879 2.066 H WGT 17 WGT HA HA H 0 1 N N N 91.686 60.673 12.787 -0.196 -5.296 1.090 HA WGT 18 WGT HB HB H 0 1 N N N 92.374 62.308 13.071 1.065 -4.318 1.878 HB WGT 19 WGT HN HN H 0 1 N N N 88.462 66.602 15.825 4.356 0.174 -0.306 HN WGT 20 WGT HNA HNA H 0 1 N N N 89.146 65.272 16.482 3.342 -1.136 -0.581 HNA WGT 21 WGT H1 H1 H 0 1 N N N 91.471 60.337 15.245 0.929 -3.809 -0.545 H1 WGT 22 WGT H1A H1A H 0 1 N N N 92.158 61.972 15.529 -0.786 -3.371 -0.357 H1A WGT 23 WGT H5 H5 H 0 1 N N N 85.900 63.893 12.486 0.175 3.305 0.660 H5 WGT 24 WGT H8 H8 H 0 1 N N N 89.863 61.155 13.005 -1.825 1.885 2.064 H8 WGT 25 WGT H9 H9 H 0 1 N N N 89.209 59.046 11.669 -4.280 1.343 1.677 H9 WGT 26 WGT H10 H10 H 0 1 N N N 86.849 59.141 10.733 -4.762 0.190 -0.530 H10 WGT 27 # 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 WGT C C1 SING N N 1 WGT N C6 SING N N 2 WGT O C1 SING N N 3 WGT O C2 SING N N 4 WGT S C5 SING Y N 5 WGT S C6 SING Y N 6 WGT O1 C2 DOUB N N 7 WGT S1 C7 SING Y N 8 WGT S1 C10 SING Y N 9 WGT C2 C3 SING N N 10 WGT C3 C4 SING Y N 11 WGT C3 C6 DOUB Y N 12 WGT C4 C5 DOUB Y N 13 WGT C4 C7 SING N N 14 WGT C7 C8 DOUB Y N 15 WGT C8 C9 SING Y N 16 WGT C9 C10 DOUB Y N 17 WGT C H SING N N 18 WGT C HA SING N N 19 WGT C HB SING N N 20 WGT N HN SING N N 21 WGT N HNA SING N N 22 WGT C1 H1 SING N N 23 WGT C1 H1A SING N N 24 WGT C5 H5 SING N N 25 WGT C8 H8 SING N N 26 WGT C9 H9 SING N N 27 WGT C10 H10 SING N N 28 # 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 WGT SMILES ACDLabs 12.01 "CCOC(=O)c1c(csc1N)c2sccc2" WGT InChI InChI 1.03 "InChI=1S/C11H11NO2S2/c1-2-14-11(13)9-7(6-16-10(9)12)8-4-3-5-15-8/h3-6H,2,12H2,1H3" WGT InChIKey InChI 1.03 AKFDBWIUWIWHRK-UHFFFAOYSA-N WGT SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1c(N)scc1c2sccc2" WGT SMILES CACTVS 3.385 "CCOC(=O)c1c(N)scc1c2sccc2" WGT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1c(csc1N)c2cccs2" WGT SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1c(csc1N)c2cccs2" # 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 WGT "SYSTEMATIC NAME" ACDLabs 12.01 ;ethyl 5'-amino[2,3'-bithiophene]-4'-carboxylate ; WGT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl 2-azanyl-4-thiophen-2-yl-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 WGT "Create component" 2016-03-16 EBI WGT "Initial release" 2016-03-23 RCSB #