data_JPT # _chem_comp.id JPT _chem_comp.name "6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _chem_comp.pdbx_modified_date 2020-01-17 _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 238.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JPT _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 6R1V _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 JPT C7 C1 C 0 1 N N N -2.722 8.070 26.540 -0.770 -0.239 -1.559 C7 JPT 1 JPT C8 C2 C 0 1 Y N N -2.021 6.715 26.398 -1.960 0.005 -0.667 C8 JPT 2 JPT C11 C3 C 0 1 Y N N -2.178 5.738 27.313 -2.397 1.231 -0.374 C11 JPT 3 JPT S2 S1 S 0 1 Y N N -1.266 4.457 26.779 -3.795 1.121 0.687 S2 JPT 4 JPT C12 C4 C 0 1 Y N N -0.675 5.156 25.387 -3.705 -0.635 0.672 C12 JPT 5 JPT C13 C5 C 0 1 Y N N -1.190 6.414 25.320 -2.686 -1.025 -0.095 C13 JPT 6 JPT C6 C6 C 0 1 N N N -5.421 7.332 22.749 2.888 2.185 0.649 C6 JPT 7 JPT O3 O1 O 0 1 N N N -5.116 8.415 21.867 3.365 2.784 -0.557 O3 JPT 8 JPT C5 C7 C 0 1 N N N -5.144 8.263 26.696 0.958 -1.480 -0.301 C5 JPT 9 JPT C4 C8 C 0 1 N N N -3.988 8.001 25.972 0.483 -0.287 -0.723 C4 JPT 10 JPT O4 O2 O 0 1 N N N -5.072 8.329 28.053 0.314 -2.634 -0.625 O4 JPT 11 JPT C1 C9 C 0 1 N N N -6.344 8.502 26.090 2.145 -1.509 0.482 C1 JPT 12 JPT O2 O3 O 0 1 N N N -7.315 8.929 26.718 2.610 -2.566 0.878 O2 JPT 13 JPT C2 C10 C 0 1 N N N -6.429 8.261 24.742 2.774 -0.276 0.788 C2 JPT 14 JPT C3 C11 C 0 1 N N N -5.319 7.757 24.069 2.228 0.869 0.330 C3 JPT 15 JPT O1 O4 O 0 1 N N N -4.065 7.623 24.643 1.112 0.853 -0.409 O1 JPT 16 JPT H7 H1 H 0 1 N N N -2.132 8.843 26.026 -0.896 -1.188 -2.080 H7 JPT 17 JPT H1 H2 H 0 1 N N N -2.812 8.326 27.606 -0.690 0.567 -2.288 H1 JPT 18 JPT H11 H3 H 0 1 N N N -2.776 5.780 28.211 -1.958 2.151 -0.733 H11 JPT 19 JPT H12 H4 H 0 1 N N N -0.008 4.697 24.672 -4.376 -1.298 1.199 H12 JPT 20 JPT H13 H5 H 0 1 N N N -0.978 7.105 24.518 -2.440 -2.065 -0.250 H13 JPT 21 JPT H62 H6 H 0 1 N N N -6.446 6.981 22.556 3.724 2.017 1.327 H62 JPT 22 JPT H61 H7 H 0 1 N N N -4.713 6.508 22.575 2.164 2.849 1.123 H61 JPT 23 JPT H3 H8 H 0 1 N N N -5.187 8.120 20.967 3.802 3.636 -0.427 H3 JPT 24 JPT H4 H11 H 0 1 N N N -5.910 8.608 28.402 0.735 -3.431 -0.274 H4 JPT 25 JPT H2 H12 H 0 1 N N N -7.347 8.460 24.209 3.677 -0.254 1.380 H2 JPT 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 JPT O3 C6 SING N N 1 JPT C6 C3 SING N N 2 JPT C3 O1 SING N N 3 JPT C3 C2 DOUB N N 4 JPT O1 C4 SING N N 5 JPT C2 C1 SING N N 6 JPT C13 C12 DOUB Y N 7 JPT C13 C8 SING Y N 8 JPT C12 S2 SING Y N 9 JPT C4 C7 SING N N 10 JPT C4 C5 DOUB N N 11 JPT C1 C5 SING N N 12 JPT C1 O2 DOUB N N 13 JPT C8 C7 SING N N 14 JPT C8 C11 DOUB Y N 15 JPT C5 O4 SING N N 16 JPT S2 C11 SING Y N 17 JPT C7 H7 SING N N 18 JPT C7 H1 SING N N 19 JPT C11 H11 SING N N 20 JPT C12 H12 SING N N 21 JPT C13 H13 SING N N 22 JPT C6 H62 SING N N 23 JPT C6 H61 SING N N 24 JPT O3 H3 SING N N 25 JPT O4 H4 SING N N 26 JPT C2 H2 SING N N 27 # # 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 JPT InChI InChI 1.03 "InChI=1S/C11H10O4S/c12-5-8-4-9(13)11(14)10(15-8)3-7-1-2-16-6-7/h1-2,4,6,12,14H,3,5H2" JPT InChIKey InChI 1.03 ULVBQNJLQXBOPK-UHFFFAOYSA-N JPT SMILES_CANONICAL CACTVS 3.385 "OCC1=CC(=O)C(=C(Cc2cscc2)O1)O" JPT SMILES CACTVS 3.385 "OCC1=CC(=O)C(=C(Cc2cscc2)O1)O" JPT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cscc1CC2=C(C(=O)C=C(O2)CO)O" JPT SMILES "OpenEye OEToolkits" 2.0.7 "c1cscc1CC2=C(C(=O)C=C(O2)CO)O" # _pdbx_chem_comp_identifier.comp_id JPT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-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 JPT "Create component" 2019-03-15 RCSB JPT "Other modification" 2019-03-22 EBI JPT "Initial release" 2020-01-22 RCSB ##