data_8CM # _chem_comp.id 8CM _chem_comp.name 8-HYDROXYCOUMARIN _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 8-HYDROXY-2H-CHROMENE-2-ONE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-12 _chem_comp.pdbx_modified_date 2021-03-01 _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 8CM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2H8Z _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 8CM C5 C5 C 0 1 Y N N 14.451 26.407 58.312 1.449 -1.802 -0.007 C5 8CM 1 8CM C6 C6 C 0 1 Y N N 14.681 25.822 57.061 2.628 -1.092 0.002 C6 8CM 2 8CM C7 C7 C 0 1 Y N N 15.237 24.516 56.963 2.613 0.295 0.014 C7 8CM 3 8CM C8 C8 C 0 1 Y N N 15.567 23.795 58.130 1.414 0.986 0.017 C8 8CM 4 8CM C1A C1A C 0 1 Y N N 15.329 24.394 59.407 0.210 0.286 0.013 C1A 8CM 5 8CM C4A C4A C 0 1 Y N N 14.773 25.702 59.504 0.228 -1.119 -0.004 C4A 8CM 6 8CM C4 C4 C 0 1 Y N N 14.563 26.247 60.877 -1.045 -1.847 -0.013 C4 8CM 7 8CM C3 C3 C 0 1 Y N N 14.892 25.529 61.954 -2.195 -1.127 -0.009 C3 8CM 8 8CM C2 C2 C 0 1 Y N N 15.486 24.137 61.831 -2.139 0.284 0.003 C2 8CM 9 8CM O1 O1 O 0 1 Y N N 15.689 23.610 60.516 -0.971 0.943 0.012 O1 8CM 10 8CM O2 O2 O 0 1 N N N 15.811 23.427 62.767 -3.179 0.919 0.007 O2 8CM 11 8CM O8 O8 O 0 1 N N N 16.117 22.530 58.039 1.412 2.345 0.028 O8 8CM 12 8CM H5 H5 H 0 1 N N N 14.027 27.398 58.372 1.466 -2.882 -0.017 H5 8CM 13 8CM H6 H6 H 0 1 N N N 14.434 26.367 56.162 3.571 -1.618 0.000 H6 8CM 14 8CM H7 H7 H 0 1 N N N 15.407 24.075 55.992 3.545 0.840 0.021 H7 8CM 15 8CM H4 H4 H 0 1 N N N 14.140 27.233 61.001 -1.066 -2.926 -0.023 H4 8CM 16 8CM H3 H3 H 0 1 N N N 14.732 25.949 62.936 -3.150 -1.631 -0.016 H3 8CM 17 8CM HO8 HO8 H 0 1 N N N 16.243 22.304 57.125 1.414 2.633 -0.895 HO8 8CM 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 8CM C5 C6 DOUB Y N 1 8CM C5 C4A SING Y N 2 8CM C5 H5 SING N N 3 8CM C6 C7 SING Y N 4 8CM C6 H6 SING N N 5 8CM C7 C8 DOUB Y N 6 8CM C7 H7 SING N N 7 8CM C8 C1A SING Y N 8 8CM C8 O8 SING N N 9 8CM C1A C4A DOUB Y N 10 8CM C1A O1 SING Y N 11 8CM C4A C4 SING Y N 12 8CM C4 C3 DOUB Y N 13 8CM C4 H4 SING N N 14 8CM C3 C2 SING Y N 15 8CM C3 H3 SING N N 16 8CM C2 O1 SING Y N 17 8CM C2 O2 DOUB N N 18 8CM O8 HO8 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 8CM SMILES ACDLabs 10.04 "O=C2Oc1c(O)cccc1C=C2" 8CM SMILES_CANONICAL CACTVS 3.341 "Oc1cccc2C=CC(=O)Oc12" 8CM SMILES CACTVS 3.341 "Oc1cccc2C=CC(=O)Oc12" 8CM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(c(c1)O)OC(=O)C=C2" 8CM SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(c(c1)O)OC(=O)C=C2" 8CM InChI InChI 1.03 "InChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H" 8CM InChIKey InChI 1.03 DPTUTXWBBUARQB-UHFFFAOYSA-N # # 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 8CM "SYSTEMATIC NAME" ACDLabs 10.04 8-hydroxy-2H-chromen-2-one 8CM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 8-hydroxychromen-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 8CM "Create component" 2006-06-12 RCSB 8CM "Modify descriptor" 2011-06-04 RCSB 8CM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8CM _pdbx_chem_comp_synonyms.name 8-HYDROXY-2H-CHROMENE-2-ONE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##