data_O6S # _chem_comp.id O6S _chem_comp.name "(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H19 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-14 _chem_comp.pdbx_modified_date 2019-11-01 _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 461.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O6S _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 6PBE _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 O6S C02 C1 C 0 1 N N N 140.415 105.332 105.800 -1.929 1.495 0.172 C02 O6S 1 O6S C03 C2 C 0 1 N N N 139.141 105.394 106.606 -3.109 0.650 -0.237 C03 O6S 2 O6S C04 C3 C 0 1 N N N 139.325 105.729 108.116 -4.402 1.436 -0.010 C04 O6S 3 O6S C06 C4 C 0 1 N N N 139.653 103.825 109.725 -6.015 0.658 -1.676 C06 O6S 4 O6S C08 C5 C 0 1 N N N 139.048 102.824 110.697 -7.219 -0.165 -2.057 C08 O6S 5 O6S C10 C6 C 0 1 Y N N 136.969 103.457 109.963 -7.037 -1.224 0.061 C10 O6S 6 O6S C11 C7 C 0 1 Y N N 135.636 103.275 110.272 -7.663 -2.063 0.966 C11 O6S 7 O6S C12 C8 C 0 1 Y N N 134.754 104.301 109.971 -7.435 -1.908 2.321 C12 O6S 8 O6S C13 C9 C 0 1 Y N N 135.209 105.451 109.367 -6.582 -0.919 2.776 C13 O6S 9 O6S C14 C10 C 0 1 Y N N 136.545 105.631 109.063 -5.953 -0.077 1.878 C14 O6S 10 O6S C15 C11 C 0 1 Y N N 137.451 104.619 109.367 -6.178 -0.227 0.519 C15 O6S 11 O6S C17 C12 C 0 1 N N N 140.163 107.633 105.038 0.403 1.874 0.478 C17 O6S 12 O6S C18 C13 C 0 1 N N N 139.309 107.516 103.762 1.717 1.160 0.288 C18 O6S 13 O6S C20 C14 C 0 1 Y N N 137.546 106.900 102.410 2.861 -0.740 -0.378 C20 O6S 14 O6S C22 C15 C 0 1 Y N N 136.148 106.707 100.367 4.868 -2.220 -0.823 C22 O6S 15 O6S C23 C16 C 0 1 Y N N 137.258 107.444 100.099 5.206 -1.028 -0.331 C23 O6S 16 O6S C24 C17 C 0 1 Y N N 137.625 108.053 98.836 6.612 -0.631 -0.082 C24 O6S 17 O6S C25 C18 C 0 1 Y N N 138.241 107.319 97.831 7.459 -1.472 0.638 C25 O6S 18 O6S C26 C19 C 0 1 Y N N 138.598 107.922 96.636 8.767 -1.097 0.868 C26 O6S 19 O6S C27 C20 C 0 1 Y N N 138.359 109.269 96.428 9.238 0.111 0.385 C27 O6S 20 O6S C28 C21 C 0 1 Y N N 137.758 110.010 97.428 8.402 0.950 -0.331 C28 O6S 21 O6S C29 C22 C 0 1 Y N N 137.399 109.409 98.621 7.094 0.582 -0.572 C29 O6S 22 O6S C30 C23 C 0 1 Y N N 138.058 107.546 101.306 4.077 -0.146 -0.064 C30 O6S 23 O6S C31 C24 C 0 1 N N N 139.308 108.245 101.431 4.057 1.186 0.450 C31 O6S 24 O6S N05 N1 N 0 1 N N N 138.824 104.747 109.065 -5.548 0.615 -0.409 N05 O6S 25 O6S N19 N2 N 0 1 N N N 138.150 106.864 103.678 1.715 -0.051 -0.185 N19 O6S 26 O6S N33 N3 N 0 1 N N N 139.874 108.182 102.715 2.869 1.801 0.611 N33 O6S 27 O6S O01 O1 O 0 1 N N N 141.014 104.271 105.577 -2.105 2.610 0.602 O01 O6S 28 O6S O07 O2 O 0 1 N N N 140.877 103.868 109.507 -5.464 1.352 -2.504 O07 O6S 29 O6S O09 O3 O 0 1 N N N 137.786 102.408 110.291 -7.251 -1.362 -1.275 O09 O6S 30 O6S O16 O4 O 0 1 N N N 140.949 106.476 105.274 -0.684 1.005 0.065 O16 O6S 31 O6S O32 O5 O 0 1 N N N 139.927 108.872 100.579 5.096 1.756 0.738 O32 O6S 32 O6S S21 S1 S 0 1 Y N N 136.068 106.150 101.992 3.129 -2.364 -0.996 S21 O6S 33 O6S H1 H1 H 0 1 N N N 138.495 106.166 106.163 -3.021 0.392 -1.293 H1 O6S 34 O6S H2 H2 H 0 1 N N N 138.645 104.415 106.533 -3.128 -0.261 0.360 H2 O6S 35 O6S H3 H3 H 0 1 N N N 140.402 105.854 108.302 -4.489 1.695 1.045 H3 O6S 36 O6S H4 H4 H 0 1 N N N 138.806 106.679 108.313 -4.383 2.348 -0.607 H4 O6S 37 O6S H5 H5 H 0 1 N N N 139.708 101.947 110.761 -8.125 0.412 -1.875 H5 O6S 38 O6S H6 H6 H 0 1 N N N 138.966 103.295 111.688 -7.160 -0.425 -3.114 H6 O6S 39 O6S H7 H7 H 0 1 N N N 135.291 102.362 110.734 -8.330 -2.837 0.614 H7 O6S 40 O6S H8 H8 H 0 1 N N N 133.706 104.198 110.211 -7.924 -2.563 3.027 H8 O6S 41 O6S H9 H9 H 0 1 N N N 134.504 106.232 109.124 -6.407 -0.804 3.835 H9 O6S 42 O6S H10 H10 H 0 1 N N N 136.882 106.545 108.596 -5.287 0.696 2.234 H10 O6S 43 O6S H11 H11 H 0 1 N N N 140.833 108.500 104.936 0.281 2.135 1.530 H11 O6S 44 O6S H12 H12 H 0 1 N N N 139.494 107.786 105.897 0.393 2.782 -0.125 H12 O6S 45 O6S H13 H13 H 0 1 N N N 135.389 106.492 99.630 5.574 -2.996 -1.080 H13 O6S 46 O6S H14 H14 H 0 1 N N N 138.444 106.269 97.982 7.092 -2.414 1.017 H14 O6S 47 O6S H15 H15 H 0 1 N N N 139.067 107.336 95.860 9.424 -1.747 1.426 H15 O6S 48 O6S H16 H16 H 0 1 N N N 138.639 109.736 95.495 10.262 0.400 0.567 H16 O6S 49 O6S H17 H17 H 0 1 N N N 137.568 111.062 97.277 8.775 1.891 -0.705 H17 O6S 50 O6S H18 H18 H 0 1 N N N 136.937 110.001 99.397 6.442 1.238 -1.130 H18 O6S 51 O6S H19 H19 H 0 1 N N N 140.742 108.653 102.870 2.837 2.706 0.958 H19 O6S 52 # # 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 O6S C27 C26 DOUB Y N 1 O6S C27 C28 SING Y N 2 O6S C26 C25 SING Y N 3 O6S C28 C29 DOUB Y N 4 O6S C25 C24 DOUB Y N 5 O6S C29 C24 SING Y N 6 O6S C24 C23 SING N N 7 O6S C23 C22 DOUB Y N 8 O6S C23 C30 SING Y N 9 O6S C22 S21 SING Y N 10 O6S O32 C31 DOUB N N 11 O6S C30 C31 SING N N 12 O6S C30 C20 DOUB Y N 13 O6S C31 N33 SING N N 14 O6S S21 C20 SING Y N 15 O6S C20 N19 SING N N 16 O6S N33 C18 SING N N 17 O6S N19 C18 DOUB N N 18 O6S C18 C17 SING N N 19 O6S C17 O16 SING N N 20 O6S O16 C02 SING N N 21 O6S O01 C02 DOUB N N 22 O6S C02 C03 SING N N 23 O6S C03 C04 SING N N 24 O6S C04 N05 SING N N 25 O6S C14 C13 DOUB Y N 26 O6S C14 C15 SING Y N 27 O6S N05 C15 SING N N 28 O6S N05 C06 SING N N 29 O6S C13 C12 SING Y N 30 O6S C15 C10 DOUB Y N 31 O6S O07 C06 DOUB N N 32 O6S C06 C08 SING N N 33 O6S C10 C11 SING Y N 34 O6S C10 O09 SING N N 35 O6S C12 C11 DOUB Y N 36 O6S O09 C08 SING N N 37 O6S C03 H1 SING N N 38 O6S C03 H2 SING N N 39 O6S C04 H3 SING N N 40 O6S C04 H4 SING N N 41 O6S C08 H5 SING N N 42 O6S C08 H6 SING N N 43 O6S C11 H7 SING N N 44 O6S C12 H8 SING N N 45 O6S C13 H9 SING N N 46 O6S C14 H10 SING N N 47 O6S C17 H11 SING N N 48 O6S C17 H12 SING N N 49 O6S C22 H13 SING N N 50 O6S C25 H14 SING N N 51 O6S C26 H15 SING N N 52 O6S C27 H16 SING N N 53 O6S C28 H17 SING N N 54 O6S C29 H18 SING N N 55 O6S N33 H19 SING N N 56 # # 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 O6S SMILES ACDLabs 12.01 "C(CCN2C(COc1ccccc12)=O)(=O)OCC5=Nc3c(c(cs3)c4ccccc4)C(N5)=O" O6S InChI InChI 1.03 "InChI=1S/C24H19N3O5S/c28-20-13-31-18-9-5-4-8-17(18)27(20)11-10-21(29)32-12-19-25-23(30)22-16(14-33-24(22)26-19)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,26,30)" O6S InChIKey InChI 1.03 YOFCRYWWKQMPEW-UHFFFAOYSA-N O6S SMILES_CANONICAL CACTVS 3.385 "O=C(CCN1C(=O)COc2ccccc12)OCC3=Nc4scc(c5ccccc5)c4C(=O)N3" O6S SMILES CACTVS 3.385 "O=C(CCN1C(=O)COc2ccccc12)OCC3=Nc4scc(c5ccccc5)c4C(=O)N3" O6S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2csc3c2C(=O)NC(=N3)COC(=O)CCN4c5ccccc5OCC4=O" O6S SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2csc3c2C(=O)NC(=N3)COC(=O)CCN4c5ccccc5OCC4=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 O6S "SYSTEMATIC NAME" ACDLabs 12.01 "(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate" O6S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4-oxidanylidene-5-phenyl-3~{H}-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxidanylidene-1,4-benzoxazin-4-yl)propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O6S "Create component" 2019-06-14 RCSB O6S "Initial release" 2019-11-06 RCSB ##