data_7EY # _chem_comp.id 7EY _chem_comp.name "3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N2 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-18 _chem_comp.pdbx_modified_date 2017-01-13 _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 330.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7EY _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 5M44 _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 7EY C4 C1 C 0 1 Y N N -3.768 18.076 -18.170 -2.451 2.176 -0.013 C4 7EY 1 7EY C5 C2 C 0 1 Y N N -4.563 16.987 -18.325 -1.593 1.077 -0.013 C5 7EY 2 7EY C6 C3 C 0 1 Y N N -5.172 16.492 -17.219 -0.198 1.332 0.011 C6 7EY 3 7EY N1 N1 N 0 1 Y N N -4.991 17.049 -16.012 0.225 2.588 0.032 N1 7EY 4 7EY N3 N2 N 0 1 Y N N -3.564 18.662 -16.982 -1.928 3.410 0.008 N3 7EY 5 7EY OAB O1 O 0 1 N N N -8.980 13.377 -17.584 4.961 1.933 0.095 OAB 7EY 6 7EY CAP C4 C 0 1 N N N -9.264 14.139 -16.631 4.979 0.725 0.082 CAP 7EY 7 7EY OAC O2 O 0 1 N N N -10.300 14.835 -16.534 6.152 0.072 0.092 OAC 7EY 8 7EY CAK C5 C 0 1 N N N -8.261 14.216 -15.471 3.686 -0.048 0.054 CAK 7EY 9 7EY CAJ C6 C 0 1 N N N -7.246 15.337 -15.719 2.508 0.928 0.047 CAJ 7EY 10 7EY SAN S1 S 0 1 N N N -6.250 15.070 -17.231 0.955 -0.001 0.013 SAN 7EY 11 7EY C2 C7 C 0 1 Y N N -4.179 18.162 -15.848 -0.629 3.595 0.030 C2 7EY 12 7EY SAO S2 S 0 1 Y N N -3.153 18.497 -19.624 -4.121 1.630 -0.036 SAO 7EY 13 7EY CAI C8 C 0 1 Y N N -3.864 17.326 -20.490 -3.646 -0.057 -0.045 CAI 7EY 14 7EY CAS C9 C 0 1 Y N N -4.595 16.600 -19.639 -2.320 -0.186 -0.038 CAS 7EY 15 7EY CAR C10 C 0 1 Y N N -5.264 15.561 -20.148 -1.642 -1.504 -0.043 CAR 7EY 16 7EY CAG C11 C 0 1 Y N N -6.477 15.741 -20.802 -2.024 -2.491 0.865 CAG 7EY 17 7EY CAE C12 C 0 1 Y N N -7.148 14.643 -21.335 -1.388 -3.716 0.856 CAE 7EY 18 7EY CAQ C13 C 0 1 Y N N -6.608 13.366 -21.227 -0.374 -3.965 -0.052 CAQ 7EY 19 7EY CAA C14 C 0 1 N N N -7.283 12.273 -21.762 0.316 -5.305 -0.056 CAA 7EY 20 7EY CAF C15 C 0 1 Y N N -5.392 13.184 -20.580 0.009 -2.990 -0.955 CAF 7EY 21 7EY CAH C16 C 0 1 Y N N -4.721 14.282 -20.053 -0.623 -1.763 -0.958 CAH 7EY 22 7EY H1 H1 H 0 1 N N N -10.846 14.699 -17.299 6.955 0.611 0.110 H1 7EY 23 7EY H2 H2 H 0 1 N N N -8.803 14.418 -14.535 3.652 -0.666 -0.844 H2 7EY 24 7EY H3 H3 H 0 1 N N N -7.729 13.257 -15.387 3.625 -0.686 0.936 H3 7EY 25 7EY H4 H4 H 0 1 N N N -7.790 16.288 -15.820 2.543 1.546 0.944 H4 7EY 26 7EY H5 H5 H 0 1 N N N -6.566 15.393 -14.856 2.570 1.565 -0.835 H5 7EY 27 7EY H6 H6 H 0 1 N N N -4.034 18.617 -14.879 -0.246 4.605 0.048 H6 7EY 28 7EY H7 H7 H 0 1 N N N -3.766 17.163 -21.553 -4.339 -0.885 -0.060 H7 7EY 29 7EY H9 H9 H 0 1 N N N -6.899 16.731 -20.897 -2.815 -2.297 1.574 H9 7EY 30 7EY H10 H10 H 0 1 N N N -8.094 14.784 -21.836 -1.683 -4.481 1.558 H10 7EY 31 7EY H11 H11 H 0 1 N N N -6.964 12.118 -22.803 -0.208 -5.981 -0.732 H11 7EY 32 7EY H12 H12 H 0 1 N N N -7.053 11.375 -21.170 1.346 -5.182 -0.392 H12 7EY 33 7EY H13 H13 H 0 1 N N N -8.366 12.462 -21.735 0.309 -5.721 0.951 H13 7EY 34 7EY H14 H14 H 0 1 N N N -4.970 12.194 -20.487 0.801 -3.190 -1.661 H14 7EY 35 7EY H15 H15 H 0 1 N N N -3.768 14.141 -19.565 -0.326 -1.003 -1.666 H15 7EY 36 # 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 7EY C4 C5 DOUB Y N 1 7EY C4 N3 SING Y N 2 7EY C4 SAO SING Y N 3 7EY C5 C6 SING Y N 4 7EY C5 CAS SING Y N 5 7EY C6 N1 DOUB Y N 6 7EY C6 SAN SING N N 7 7EY N1 C2 SING Y N 8 7EY N3 C2 DOUB Y N 9 7EY OAB CAP DOUB N N 10 7EY CAP OAC SING N N 11 7EY CAP CAK SING N N 12 7EY CAK CAJ SING N N 13 7EY CAJ SAN SING N N 14 7EY SAO CAI SING Y N 15 7EY CAI CAS DOUB Y N 16 7EY CAS CAR SING N N 17 7EY CAR CAG DOUB Y N 18 7EY CAR CAH SING Y N 19 7EY CAG CAE SING Y N 20 7EY CAE CAQ DOUB Y N 21 7EY CAQ CAA SING N N 22 7EY CAQ CAF SING Y N 23 7EY CAF CAH DOUB Y N 24 7EY OAC H1 SING N N 25 7EY CAK H2 SING N N 26 7EY CAK H3 SING N N 27 7EY CAJ H4 SING N N 28 7EY CAJ H5 SING N N 29 7EY C2 H6 SING N N 30 7EY CAI H7 SING N N 31 7EY CAG H9 SING N N 32 7EY CAE H10 SING N N 33 7EY CAA H11 SING N N 34 7EY CAA H12 SING N N 35 7EY CAA H13 SING N N 36 7EY CAF H14 SING N N 37 7EY CAH H15 SING N N 38 # 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 7EY InChI InChI 1.03 "InChI=1S/C16H14N2O2S2/c1-10-2-4-11(5-3-10)12-8-22-16-14(12)15(17-9-18-16)21-7-6-13(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)" 7EY InChIKey InChI 1.03 RAOULLCLLOGTDA-UHFFFAOYSA-N 7EY SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)c2csc3ncnc(SCCC(O)=O)c23" 7EY SMILES CACTVS 3.385 "Cc1ccc(cc1)c2csc3ncnc(SCCC(O)=O)c23" 7EY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)c2csc3c2c(ncn3)SCCC(=O)O" 7EY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)c2csc3c2c(ncn3)SCCC(=O)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 7EY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7EY "Create component" 2016-10-18 RCSB 7EY "Initial release" 2017-01-18 RCSB #