data_SE2 # _chem_comp.id SE2 _chem_comp.name 3-HYDROXY-2H-CHROMEN-2-ONE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-15 _chem_comp.pdbx_modified_date 2014-09-05 _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 162.142 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SE2 _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 3ZNP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 SE2 O8 O8 O 0 1 N N N -4.558 -5.004 -13.342 -2.440 1.454 -0.585 O8 SE2 1 SE2 C8 C8 C 0 1 N N N -4.698 -5.952 -14.140 -1.588 0.766 -0.054 C8 SE2 2 SE2 O1 O1 O 0 1 N N N -3.929 -6.033 -15.274 -0.462 1.322 0.446 O1 SE2 3 SE2 C11 C11 C 0 1 Y N N -4.081 -7.081 -16.144 0.691 0.649 0.218 C11 SE2 4 SE2 C10 C10 C 0 1 Y N N -3.309 -7.176 -17.296 1.904 1.321 0.150 C10 SE2 5 SE2 C1 C1 C 0 1 Y N N -3.490 -8.253 -18.167 3.066 0.614 -0.077 C1 SE2 6 SE2 C2 C2 C 0 1 Y N N -4.436 -9.249 -17.909 3.036 -0.764 -0.238 C2 SE2 7 SE2 C3 C3 C 0 1 Y N N -5.232 -9.194 -16.767 1.853 -1.444 -0.178 C3 SE2 8 SE2 C4 C4 C 0 1 Y N N -5.090 -8.139 -15.868 0.663 -0.746 0.049 C4 SE2 9 SE2 C5 C5 C 0 1 N N N -5.874 -8.061 -14.725 -0.624 -1.450 0.111 C5 SE2 10 SE2 C7 C7 C 0 1 N N N -5.709 -6.998 -13.848 -1.760 -0.688 0.065 C7 SE2 11 SE2 O11 O11 O 0 1 N N N -6.464 -6.908 -12.719 -2.996 -1.252 0.123 O11 SE2 12 SE2 H10 H10 H 0 1 N N N -2.571 -6.419 -17.517 1.937 2.393 0.275 H10 SE2 13 SE2 H1 H1 H 0 1 N N N -2.885 -8.317 -19.060 4.009 1.138 -0.130 H1 SE2 14 SE2 H2 H2 H 0 1 N N N -4.551 -10.069 -18.602 3.956 -1.303 -0.414 H2 SE2 15 SE2 H3 H3 H 0 1 N N N -5.960 -9.970 -16.578 1.837 -2.517 -0.304 H3 SE2 16 SE2 H5 H5 H 0 1 N N N -6.609 -8.825 -14.519 -0.673 -2.526 0.194 H5 SE2 17 SE2 H11 H11 H 0 1 N N N -6.221 -6.127 -12.236 -3.721 -0.614 0.079 H11 SE2 18 # 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 SE2 O8 C8 DOUB N N 1 SE2 C8 O1 SING N N 2 SE2 C8 C7 SING N N 3 SE2 O1 C11 SING N N 4 SE2 C11 C10 SING Y N 5 SE2 C11 C4 DOUB Y N 6 SE2 C10 C1 DOUB Y N 7 SE2 C1 C2 SING Y N 8 SE2 C2 C3 DOUB Y N 9 SE2 C3 C4 SING Y N 10 SE2 C4 C5 SING N N 11 SE2 C5 C7 DOUB N N 12 SE2 C7 O11 SING N N 13 SE2 C10 H10 SING N N 14 SE2 C1 H1 SING N N 15 SE2 C2 H2 SING N N 16 SE2 C3 H3 SING N N 17 SE2 C5 H5 SING N N 18 SE2 O11 H11 SING N N 19 # 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 SE2 SMILES ACDLabs 12.01 O=C2Oc1ccccc1C=C2O SE2 InChI InChI 1.03 "InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H" SE2 InChIKey InChI 1.03 MJKVTPMWOKAVMS-UHFFFAOYSA-N SE2 SMILES_CANONICAL CACTVS 3.385 OC1=Cc2ccccc2OC1=O SE2 SMILES CACTVS 3.385 OC1=Cc2ccccc2OC1=O SE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C=C(C(=O)O2)O" SE2 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C=C(C(=O)O2)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 SE2 "SYSTEMATIC NAME" ACDLabs 12.01 3-hydroxy-2H-chromen-2-one SE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 3-oxidanylchromen-2-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 SE2 "Create component" 2013-02-15 EBI SE2 "Initial release" 2013-05-15 RCSB SE2 "Modify descriptor" 2014-09-05 RCSB #