data_837 # _chem_comp.id 837 _chem_comp.name "ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-20 _chem_comp.pdbx_modified_date 2017-02-03 _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 385.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 837 _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 5U2E _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 837 C10 C1 C 0 1 Y N N -34.133 12.742 -4.307 -1.218 -0.431 1.164 C10 837 1 837 C13 C2 C 0 1 Y N N -31.571 14.714 -6.308 0.482 -3.360 -0.037 C13 837 2 837 C15 C3 C 0 1 Y N N -32.174 16.676 -4.832 2.645 -2.127 -0.039 C15 837 3 837 C20 C4 C 0 1 N N N -32.338 17.904 -4.073 3.988 -1.530 -0.052 C20 837 4 837 C24 C5 C 0 1 N N N -36.349 17.710 0.190 3.529 3.848 -1.252 C24 837 5 837 C26 C6 C 0 1 N N N -36.692 15.477 -0.283 1.547 3.897 0.101 C26 837 6 837 C01 C7 C 0 1 N N N -38.741 8.226 -7.012 -7.979 0.414 -1.368 C01 837 7 837 C02 C8 C 0 1 N N N -37.762 8.278 -5.867 -7.009 0.888 -0.284 C02 837 8 837 O03 O1 O 0 1 N N N -36.660 9.053 -6.261 -5.737 0.205 -0.441 O03 837 9 837 C04 C9 C 0 1 N N N -35.914 9.544 -5.186 -4.765 0.512 0.441 C04 837 10 837 O05 O2 O 0 1 N N N -35.966 8.961 -4.120 -4.975 1.327 1.317 O05 837 11 837 C06 C10 C 0 1 Y N N -35.075 10.793 -5.329 -3.447 -0.142 0.342 C06 837 12 837 C07 C11 C 0 1 Y N N -34.499 11.162 -6.538 -3.205 -1.081 -0.667 C07 837 13 837 C08 C12 C 0 1 Y N N -33.740 12.324 -6.629 -1.987 -1.693 -0.751 C08 837 14 837 C09 C13 C 0 1 Y N N -33.555 13.113 -5.507 -0.979 -1.372 0.160 C09 837 15 837 C11 C14 C 0 1 Y N N -34.888 11.590 -4.216 -2.438 0.175 1.257 C11 837 16 837 C12 C15 C 0 1 Y N N -32.750 14.391 -5.524 0.345 -2.028 0.061 C12 837 17 837 S14 S1 S 0 1 Y N N -31.084 16.229 -5.942 2.125 -3.803 -0.134 S14 837 18 837 C16 C16 C 0 1 Y N N -33.097 15.596 -4.629 1.548 -1.302 0.062 C16 837 19 837 O17 O3 O 0 1 N N N -34.233 15.684 -3.671 1.736 0.043 0.148 O17 837 20 837 C18 C17 C 0 1 N N N -34.297 16.873 -2.820 2.946 0.609 0.139 C18 837 21 837 C19 C18 C 0 1 N N N -33.269 17.948 -2.986 4.087 -0.126 0.042 C19 837 22 837 O21 O4 O 0 1 N N N -31.683 18.889 -4.350 4.988 -2.227 -0.140 O21 837 23 837 N22 N1 N 0 1 N N N -34.987 16.718 -1.591 3.041 1.976 0.230 N22 837 24 837 C23 C19 C 0 1 N N N -35.113 17.779 -0.671 4.136 2.705 -0.431 C23 837 25 837 O25 O5 O 0 1 N N N -36.493 16.420 0.752 2.666 4.622 -0.416 O25 837 26 837 C27 C20 C 0 1 N N N -35.541 15.459 -1.261 2.052 2.756 0.991 C27 837 27 837 H1 H1 H 0 1 N N N -33.992 13.360 -3.432 -0.438 -0.186 1.871 H1 837 28 837 H2 H2 H 0 1 N N N -31.093 14.057 -7.019 -0.340 -4.059 -0.048 H2 837 29 837 H3 H3 H 0 1 N N N -36.267 18.450 1.000 4.327 4.483 -1.638 H3 837 30 837 H4 H4 H 0 1 N N N -37.232 17.937 -0.426 2.957 3.436 -2.084 H4 837 31 837 H5 H5 H 0 1 N N N -37.614 15.734 -0.825 0.919 4.566 0.688 H5 837 32 837 H6 H6 H 0 1 N N N -36.795 14.477 0.163 0.967 3.485 -0.725 H6 837 33 837 H7 H7 H 0 1 N N N -39.613 7.622 -6.722 -8.934 0.926 -1.250 H7 837 34 837 H8 H8 H 0 1 N N N -39.068 9.246 -7.261 -7.565 0.640 -2.350 H8 837 35 837 H9 H9 H 0 1 N N N -38.256 7.772 -7.889 -8.130 -0.661 -1.275 H9 837 36 837 H10 H10 H 0 1 N N N -38.242 8.734 -4.988 -6.858 1.963 -0.376 H10 837 37 837 H11 H11 H 0 1 N N N -37.429 7.260 -5.616 -7.423 0.662 0.699 H11 837 38 837 H12 H12 H 0 1 N N N -34.641 10.543 -7.412 -3.984 -1.327 -1.373 H12 837 39 837 H13 H13 H 0 1 N N N -33.297 12.610 -7.572 -1.800 -2.417 -1.530 H13 837 40 837 H14 H14 H 0 1 N N N -35.334 11.311 -3.273 -2.624 0.899 2.036 H14 837 41 837 H15 H15 H 0 1 N N N -33.229 18.764 -2.280 5.052 0.357 0.036 H15 837 42 837 H16 H16 H 0 1 N N N -34.233 17.769 -0.011 4.681 2.029 -1.090 H16 837 43 837 H17 H17 H 0 1 N N N -35.138 18.723 -1.235 4.813 3.112 0.320 H17 837 44 837 H18 H18 H 0 1 N N N -35.898 14.994 -2.192 2.519 3.168 1.886 H18 837 45 837 H19 H19 H 0 1 N N N -34.740 14.842 -0.827 1.218 2.114 1.274 H19 837 46 # 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 837 C01 C02 SING N N 1 837 C08 C07 DOUB Y N 2 837 C08 C09 SING Y N 3 837 C07 C06 SING Y N 4 837 C13 S14 SING Y N 5 837 C13 C12 DOUB Y N 6 837 O03 C02 SING N N 7 837 O03 C04 SING N N 8 837 S14 C15 SING Y N 9 837 C12 C09 SING N N 10 837 C12 C16 SING Y N 11 837 C09 C10 DOUB Y N 12 837 C06 C04 SING N N 13 837 C06 C11 DOUB Y N 14 837 C04 O05 DOUB N N 15 837 C15 C16 DOUB Y N 16 837 C15 C20 SING N N 17 837 C16 O17 SING N N 18 837 O21 C20 DOUB N N 19 837 C10 C11 SING Y N 20 837 C20 C19 SING N N 21 837 O17 C18 SING N N 22 837 C19 C18 DOUB N N 23 837 C18 N22 SING N N 24 837 N22 C27 SING N N 25 837 N22 C23 SING N N 26 837 C27 C26 SING N N 27 837 C23 C24 SING N N 28 837 C26 O25 SING N N 29 837 C24 O25 SING N N 30 837 C10 H1 SING N N 31 837 C13 H2 SING N N 32 837 C24 H3 SING N N 33 837 C24 H4 SING N N 34 837 C26 H5 SING N N 35 837 C26 H6 SING N N 36 837 C01 H7 SING N N 37 837 C01 H8 SING N N 38 837 C01 H9 SING N N 39 837 C02 H10 SING N N 40 837 C02 H11 SING N N 41 837 C07 H12 SING N N 42 837 C08 H13 SING N N 43 837 C11 H14 SING N N 44 837 C19 H15 SING N N 45 837 C23 H16 SING N N 46 837 C23 H17 SING N N 47 837 C27 H18 SING N N 48 837 C27 H19 SING N N 49 # 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 837 SMILES ACDLabs 12.01 "c1cc(C(OCC)=O)ccc1c2csc4c2OC(N3CCOCC3)=CC4=O" 837 InChI InChI 1.03 "InChI=1S/C20H19NO5S/c1-2-25-20(23)14-5-3-13(4-6-14)15-12-27-19-16(22)11-17(26-18(15)19)21-7-9-24-10-8-21/h3-6,11-12H,2,7-10H2,1H3" 837 InChIKey InChI 1.03 VRBZWFAUTHKRBB-UHFFFAOYSA-N 837 SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1ccc(cc1)c2csc3C(=O)C=C(Oc23)N4CCOCC4" 837 SMILES CACTVS 3.385 "CCOC(=O)c1ccc(cc1)c2csc3C(=O)C=C(Oc23)N4CCOCC4" 837 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1ccc(cc1)c2csc3c2OC(=CC3=O)N4CCOCC4" 837 SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1ccc(cc1)c2csc3c2OC(=CC3=O)N4CCOCC4" # 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 837 "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate" 837 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 4-(5-morpholin-4-yl-7-oxidanylidene-thieno[3,2-b]pyran-3-yl)benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 837 "Create component" 2016-12-20 RCSB 837 "Initial release" 2017-02-08 RCSB #