data_82V # _chem_comp.id 82V _chem_comp.name "3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 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 371.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 82V _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 5U28 _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 82V C10 C1 C 0 1 N N N -16.826 4.704 8.805 2.261 2.532 1.024 C10 82V 1 82V C13 C2 C 0 1 Y N N -17.546 2.814 3.997 1.778 -2.364 -0.006 C13 82V 2 82V C15 C3 C 0 1 Y N N -16.428 1.239 2.506 -0.594 -3.113 0.083 C15 82V 3 82V C17 C4 C 0 1 Y N N -14.769 0.255 4.118 -1.599 -0.863 0.320 C17 82V 4 82V C20 C5 C 0 1 Y N N -12.632 -1.528 4.844 -3.752 0.869 0.582 C20 82V 5 82V C22 C6 C 0 1 N N N -11.844 -3.752 4.948 -5.688 1.850 -0.389 C22 82V 6 82V C26 C7 C 0 1 Y N N -14.667 -1.056 3.665 -2.679 -0.957 -0.555 C26 82V 7 82V O01 O1 O 0 1 N N N -19.337 4.452 4.100 4.042 -2.953 -0.193 O01 82V 8 82V C02 C8 C 0 1 N N N -18.404 3.834 4.612 3.215 -2.061 -0.070 C02 82V 9 82V C03 C9 C 0 1 N N N -17.991 4.038 6.035 3.609 -0.710 0.014 C03 82V 10 82V C04 C10 C 0 1 N N N -16.906 3.474 6.554 2.652 0.247 0.149 C04 82V 11 82V N05 N1 N 0 1 N N N -16.454 3.581 7.904 3.036 1.564 0.231 N05 82V 12 82V C06 C11 C 0 1 N N N -15.571 2.522 8.546 4.234 2.049 -0.473 C06 82V 13 82V C07 C12 C 0 1 N N N -14.955 2.841 9.935 3.851 3.297 -1.277 C07 82V 14 82V O08 O2 O 0 1 N N N -14.942 4.191 10.219 3.201 4.232 -0.412 O08 82V 15 82V C09 C13 C 0 1 N N N -16.219 4.684 10.210 1.975 3.756 0.148 C09 82V 16 82V O11 O3 O 0 1 N N N -16.325 2.387 5.923 1.352 -0.051 0.206 O11 82V 17 82V C12 C14 C 0 1 Y N N -16.579 2.140 4.623 0.882 -1.327 0.133 C12 82V 18 82V S14 S1 S 0 1 Y N N -17.696 2.362 2.333 0.914 -3.893 -0.068 S14 82V 19 82V C16 C15 C 0 1 Y N N -15.876 1.172 3.738 -0.444 -1.784 0.178 C16 82V 20 82V C18 C16 C 0 1 Y N N -13.741 0.644 4.994 -1.602 0.102 1.325 C18 82V 21 82V C19 C17 C 0 1 Y N N -12.688 -0.229 5.350 -2.675 0.962 1.452 C19 82V 22 82V O21 O4 O 0 1 N N N -11.609 -2.363 5.178 -4.801 1.725 0.727 O21 82V 23 82V C23 C18 C 0 1 N N N -12.526 -4.023 3.650 -6.021 0.441 -0.898 C23 82V 24 82V O24 O5 O 0 1 N N N -13.659 -3.203 3.455 -4.799 -0.194 -1.289 O24 82V 25 82V C25 C19 C 0 1 Y N N -13.644 -1.954 3.980 -3.752 -0.092 -0.424 C25 82V 26 82V H1 H1 H 0 1 N N N -16.513 5.640 8.319 1.322 2.078 1.341 H1 82V 27 82V H2 H2 H 0 1 N N N -17.921 4.696 8.914 2.837 2.833 1.900 H2 82V 28 82V H3 H3 H 0 1 N N N -16.088 0.622 1.687 -1.546 -3.622 0.099 H3 82V 29 82V H4 H4 H 0 1 N N N -12.474 -4.140 5.762 -6.604 2.353 -0.076 H4 82V 30 82V H5 H5 H 0 1 N N N -10.877 -4.276 4.951 -5.206 2.424 -1.180 H5 82V 31 82V H6 H6 H 0 1 N N N -15.449 -1.412 3.011 -2.678 -1.703 -1.335 H6 82V 32 82V H7 H7 H 0 1 N N N -18.599 4.669 6.666 4.654 -0.440 -0.029 H7 82V 33 82V H11 H11 H 0 1 N N N -16.178 1.611 8.657 5.008 2.302 0.251 H11 82V 34 82V H12 H12 H 0 1 N N N -14.738 2.325 7.855 4.601 1.276 -1.148 H12 82V 35 82V H13 H13 H 0 1 N N N -15.545 2.325 10.707 4.750 3.751 -1.694 H13 82V 36 82V H14 H14 H 0 1 N N N -13.920 2.468 9.954 3.175 3.016 -2.084 H14 82V 37 82V H15 H15 H 0 1 N N N -16.204 5.711 10.603 1.292 3.477 -0.655 H15 82V 38 82V H16 H16 H 0 1 N N N -16.846 4.053 10.857 1.523 4.541 0.755 H16 82V 39 82V H17 H17 H 0 1 N N N -13.756 1.641 5.408 -0.766 0.178 2.004 H17 82V 40 82V H18 H18 H 0 1 N N N -11.916 0.114 6.023 -2.676 1.709 2.231 H18 82V 41 82V H19 H19 H 0 1 N N N -12.845 -5.076 3.632 -6.497 -0.135 -0.104 H19 82V 42 82V H20 H20 H 0 1 N N N -11.813 -3.841 2.832 -6.691 0.508 -1.755 H20 82V 43 # 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 82V S14 C15 SING Y N 1 82V S14 C13 SING Y N 2 82V C15 C16 DOUB Y N 3 82V O24 C23 SING N N 4 82V O24 C25 SING N N 5 82V C23 C22 SING N N 6 82V C26 C25 DOUB Y N 7 82V C26 C17 SING Y N 8 82V C16 C17 SING N N 9 82V C16 C12 SING Y N 10 82V C25 C20 SING Y N 11 82V C13 C02 SING N N 12 82V C13 C12 DOUB Y N 13 82V O01 C02 DOUB N N 14 82V C17 C18 DOUB Y N 15 82V C02 C03 SING N N 16 82V C12 O11 SING N N 17 82V C20 O21 SING N N 18 82V C20 C19 DOUB Y N 19 82V C22 O21 SING N N 20 82V C18 C19 SING Y N 21 82V O11 C04 SING N N 22 82V C03 C04 DOUB N N 23 82V C04 N05 SING N N 24 82V N05 C06 SING N N 25 82V N05 C10 SING N N 26 82V C06 C07 SING N N 27 82V C10 C09 SING N N 28 82V C07 O08 SING N N 29 82V C09 O08 SING N N 30 82V C10 H1 SING N N 31 82V C10 H2 SING N N 32 82V C15 H3 SING N N 33 82V C22 H4 SING N N 34 82V C22 H5 SING N N 35 82V C26 H6 SING N N 36 82V C03 H7 SING N N 37 82V C06 H11 SING N N 38 82V C06 H12 SING N N 39 82V C07 H13 SING N N 40 82V C07 H14 SING N N 41 82V C09 H15 SING N N 42 82V C09 H16 SING N N 43 82V C18 H17 SING N N 44 82V C19 H18 SING N N 45 82V C23 H19 SING N N 46 82V C23 H20 SING N N 47 # 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 82V SMILES ACDLabs 12.01 "C1COCCN1C2=CC(c3c(O2)c(cs3)c5ccc4OCCOc4c5)=O" 82V InChI InChI 1.03 "InChI=1S/C19H17NO5S/c21-14-10-17(20-3-5-22-6-4-20)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11H,3-8H2" 82V InChIKey InChI 1.03 BYTKNUOMWLJVNQ-UHFFFAOYSA-N 82V SMILES_CANONICAL CACTVS 3.385 "O=C1C=C(Oc2c1scc2c3ccc4OCCOc4c3)N5CCOCC5" 82V SMILES CACTVS 3.385 "O=C1C=C(Oc2c1scc2c3ccc4OCCOc4c3)N5CCOCC5" 82V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1c3csc4c3OC(=CC4=O)N5CCOCC5)OCCO2" 82V SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1c3csc4c3OC(=CC4=O)N5CCOCC5)OCCO2" # 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 82V "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one" 82V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-morpholin-4-yl-thieno[3,2-b]pyran-7-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 82V "Create component" 2016-12-20 RCSB 82V "Initial release" 2017-02-08 RCSB #