data_SH8 # _chem_comp.id SH8 _chem_comp.name "6-methyl-2-oxidanylidene-chromene-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-07 _chem_comp.pdbx_modified_date 2020-05-15 _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 204.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SH8 _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 6SHI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 SH8 O5 O1 O 0 1 N N N -15.442 -15.844 52.665 3.968 0.076 -0.022 O5 SH8 1 SH8 C16 C1 C 0 1 N N N -16.108 -14.883 52.954 2.886 0.878 0.041 C16 SH8 2 SH8 O4 O2 O 0 1 N N N -17.413 -14.737 52.613 3.027 2.083 0.121 O4 SH8 3 SH8 C15 C2 C 0 1 N N N -15.650 -13.773 53.808 1.536 0.296 0.013 C15 SH8 4 SH8 C23 C3 C 0 1 N N N -15.870 -12.370 53.415 1.329 -1.161 -0.077 C23 SH8 5 SH8 O6 O3 O 0 1 N N N -16.491 -11.979 52.457 2.165 -1.883 -0.588 O6 SH8 6 SH8 C14 C4 C 0 1 N N N -15.029 -14.055 54.978 0.401 1.095 0.076 C14 SH8 7 SH8 C13 C5 C 0 1 Y N N -14.590 -13.023 55.867 -0.864 0.454 0.073 C13 SH8 8 SH8 C1 C6 C 0 1 Y N N -14.779 -11.695 55.471 -0.940 -0.944 0.217 C1 SH8 9 SH8 O1 O4 O 0 1 N N N -15.394 -11.394 54.267 0.183 -1.670 0.427 O1 SH8 10 SH8 C12 C7 C 0 1 Y N N -14.006 -13.262 57.115 -2.042 1.203 -0.057 C12 SH8 11 SH8 C4 C8 C 0 1 Y N N -13.618 -12.217 57.952 -3.250 0.568 -0.091 C4 SH8 12 SH8 C3 C9 C 0 1 Y N N -13.828 -10.908 57.521 -3.324 -0.814 0.014 C3 SH8 13 SH8 C2 C10 C 0 1 Y N N -14.398 -10.639 56.286 -2.180 -1.569 0.171 C2 SH8 14 SH8 C5 C11 C 0 1 N N N -12.969 -12.502 59.287 -4.514 1.374 -0.245 C5 SH8 15 SH8 H1 H1 H 0 1 N N N -15.972 -16.461 52.174 4.834 0.504 0.000 H1 SH8 16 SH8 H2 H2 H 0 1 N N N -14.860 -15.087 55.248 0.480 2.171 0.125 H2 SH8 17 SH8 H3 H3 H 0 1 N N N -13.852 -14.281 57.438 -1.994 2.280 -0.130 H3 SH8 18 SH8 H4 H4 H 0 1 N N N -13.541 -10.087 58.162 -4.286 -1.304 -0.026 H4 SH8 19 SH8 H5 H5 H 0 1 N N N -14.544 -9.619 55.962 -2.248 -2.643 0.257 H5 SH8 20 SH8 H6 H6 H 0 1 N N N -11.878 -12.564 59.159 -4.747 1.486 -1.304 H6 SH8 21 SH8 H7 H7 H 0 1 N N N -13.210 -11.693 59.992 -5.336 0.860 0.255 H7 SH8 22 SH8 H8 H8 H 0 1 N N N -13.346 -13.457 59.682 -4.375 2.358 0.203 H8 SH8 23 # # 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 SH8 O6 C23 DOUB N N 1 SH8 O4 C16 DOUB N N 2 SH8 O5 C16 SING N N 3 SH8 C16 C15 SING N N 4 SH8 C23 C15 SING N N 5 SH8 C23 O1 SING N N 6 SH8 C15 C14 DOUB N N 7 SH8 O1 C1 SING N N 8 SH8 C14 C13 SING N N 9 SH8 C1 C13 DOUB Y N 10 SH8 C1 C2 SING Y N 11 SH8 C13 C12 SING Y N 12 SH8 C2 C3 DOUB Y N 13 SH8 C12 C4 DOUB Y N 14 SH8 C3 C4 SING Y N 15 SH8 C4 C5 SING N N 16 SH8 O5 H1 SING N N 17 SH8 C14 H2 SING N N 18 SH8 C12 H3 SING N N 19 SH8 C3 H4 SING N N 20 SH8 C2 H5 SING N N 21 SH8 C5 H6 SING N N 22 SH8 C5 H7 SING N N 23 SH8 C5 H8 SING N N 24 # # 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 SH8 InChI InChI 1.03 "InChI=1S/C11H8O4/c1-6-2-3-9-7(4-6)5-8(10(12)13)11(14)15-9/h2-5H,1H3,(H,12,13)" SH8 InChIKey InChI 1.03 FJICLQQBBFWGMZ-UHFFFAOYSA-N SH8 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2OC(=O)C(=Cc2c1)C(O)=O" SH8 SMILES CACTVS 3.385 "Cc1ccc2OC(=O)C(=Cc2c1)C(O)=O" SH8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)O" SH8 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id SH8 _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-methyl-2-oxidanylidene-chromene-3-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SH8 "Create component" 2019-08-07 PDBE SH8 "Initial release" 2020-05-20 RCSB ##