data_UAY # _chem_comp.id UAY _chem_comp.name "7-imino-2-phenylthieno[3,2-c]pyridine-4,6(5H,7H)-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H8 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-06 _chem_comp.pdbx_modified_date 2020-05-15 _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 256.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UAY _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 6WUW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 UAY C4 C1 C 0 1 Y N N 27.383 90.035 16.712 2.634 0.022 0.004 C4 UAY 1 UAY C5 C2 C 0 1 Y N N 26.651 90.364 17.844 3.393 -1.150 0.005 C5 UAY 2 UAY C6 C3 C 0 1 Y N N 27.264 90.964 18.921 4.770 -1.076 0.003 C6 UAY 3 UAY N1 N1 N 0 1 N N N 27.018 87.416 11.493 -2.978 -2.373 -0.002 N1 UAY 4 UAY C7 C4 C 0 1 Y N N 28.613 91.227 18.895 5.400 0.156 -0.001 C7 UAY 5 UAY C8 C5 C 0 1 Y N N 29.353 90.889 17.791 4.654 1.322 -0.003 C8 UAY 6 UAY C9 C6 C 0 1 Y N N 28.744 90.297 16.700 3.275 1.262 -0.000 C9 UAY 7 UAY C10 C7 C 0 1 Y N N 26.107 88.468 13.361 -1.287 -0.641 -0.004 C10 UAY 8 UAY C11 C8 C 0 1 N N N 25.979 87.721 12.142 -2.691 -1.101 -0.002 C11 UAY 9 UAY C12 C9 C 0 1 N N N 24.590 87.326 11.798 -3.769 -0.075 0.002 C12 UAY 10 UAY O1 O1 O 0 1 N N N 24.280 86.363 11.106 -4.935 -0.414 0.004 O1 UAY 11 UAY N N2 N 0 1 N N N 23.617 88.118 12.363 -3.446 1.230 0.002 N UAY 12 UAY C C10 C 0 1 N N N 23.671 88.648 13.630 -2.179 1.659 -0.001 C UAY 13 UAY O O2 O 0 1 N N N 22.644 88.997 14.202 -1.964 2.855 0.000 O UAY 14 UAY C1 C11 C 0 1 Y N N 25.008 88.789 14.130 -1.028 0.724 -0.004 C1 UAY 15 UAY S S1 S 0 1 Y N N 27.573 88.926 14.146 0.225 -1.538 -0.002 S UAY 16 UAY C3 C12 C 0 1 Y N N 26.708 89.486 15.539 1.158 -0.050 0.000 C3 UAY 17 UAY C2 C13 C 0 1 Y N N 25.369 89.337 15.370 0.338 1.013 -0.001 C2 UAY 18 UAY H1 H1 H 0 1 N N N 25.593 90.148 17.880 2.902 -2.112 0.009 H1 UAY 19 UAY H2 H2 H 0 1 N N N 26.682 91.229 19.791 5.359 -1.981 0.005 H2 UAY 20 UAY H3 H3 H 0 1 N N N 27.849 87.753 11.936 -2.265 -3.031 -0.005 H3 UAY 21 UAY H4 H4 H 0 1 N N N 29.089 91.699 19.742 6.478 0.209 -0.002 H4 UAY 22 UAY H5 H5 H 0 1 N N N 30.415 91.086 17.774 5.151 2.280 -0.005 H5 UAY 23 UAY H6 H6 H 0 1 N N N 29.333 90.037 15.833 2.694 2.172 -0.002 H6 UAY 24 UAY H7 H7 H 0 1 N N N 22.810 88.324 11.810 -4.160 1.886 0.004 H7 UAY 25 UAY H8 H8 H 0 1 N N N 24.646 89.615 16.123 0.710 2.027 -0.001 H8 UAY 26 # # 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 UAY O1 C12 DOUB N N 1 UAY N1 C11 DOUB N N 2 UAY C12 C11 SING N N 3 UAY C12 N SING N N 4 UAY C11 C10 SING N N 5 UAY N C SING N N 6 UAY C10 C1 DOUB Y N 7 UAY C10 S SING Y N 8 UAY C C1 SING N N 9 UAY C O DOUB N N 10 UAY C1 C2 SING Y N 11 UAY S C3 SING Y N 12 UAY C2 C3 DOUB Y N 13 UAY C3 C4 SING N N 14 UAY C9 C4 DOUB Y N 15 UAY C9 C8 SING Y N 16 UAY C4 C5 SING Y N 17 UAY C8 C7 DOUB Y N 18 UAY C5 C6 DOUB Y N 19 UAY C7 C6 SING Y N 20 UAY C5 H1 SING N N 21 UAY C6 H2 SING N N 22 UAY N1 H3 SING N N 23 UAY C7 H4 SING N N 24 UAY C8 H5 SING N N 25 UAY C9 H6 SING N N 26 UAY N H7 SING N N 27 UAY C2 H8 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 UAY SMILES ACDLabs 12.01 "c1(ccccc1)c3sc\2c(C(NC(C/2=N)=O)=O)c3" UAY InChI InChI 1.03 "InChI=1S/C13H8N2O2S/c14-10-11-8(12(16)15-13(10)17)6-9(18-11)7-4-2-1-3-5-7/h1-6,14H,(H,15,16,17)/b14-10-" UAY InChIKey InChI 1.03 CQHAROORCYWRRH-UVTDQMKNSA-N UAY SMILES_CANONICAL CACTVS 3.385 "N=C1C(=O)NC(=O)c2cc(sc12)c3ccccc3" UAY SMILES CACTVS 3.385 "N=C1C(=O)NC(=O)c2cc(sc12)c3ccccc3" UAY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\1/c2c(cc(s2)c3ccccc3)C(=O)NC1=O" UAY SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc3c(s2)C(=N)C(=O)NC3=O" # # 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 UAY "SYSTEMATIC NAME" ACDLabs 12.01 "(7E)-7-imino-2-phenylthieno[3,2-c]pyridine-4,6(5H,7H)-dione" UAY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-azanylidene-2-phenyl-thieno[3,2-c]pyridine-4,6-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UAY "Create component" 2020-05-06 RCSB UAY "Modify descriptor" 2020-05-08 RCSB UAY "Initial release" 2020-05-20 RCSB ##