data_HOM # _chem_comp.id HOM _chem_comp.name "7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 220.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HOM _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 1CJF _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 HOM CA CA C 0 1 Y N N 112.730 38.858 35.096 -0.121 0.375 -1.434 CA HOM 1 HOM CA2 CA2 C 0 1 Y N N 112.970 38.847 33.575 -1.442 0.246 -0.956 CA2 HOM 2 HOM CA3 CA3 C 0 1 Y N N 110.804 40.022 33.212 -0.718 0.025 1.267 CA3 HOM 3 HOM CA4 CA4 C 0 1 Y N N 109.849 40.606 32.329 -1.008 -0.147 2.612 CA4 HOM 4 HOM CA5 CA5 C 0 1 Y N N 108.656 41.191 32.835 0.020 -0.198 3.537 CA5 HOM 5 HOM CA6 CA6 C 0 1 Y N N 108.404 41.196 34.225 1.347 -0.077 3.128 CA6 HOM 6 HOM CA7 CA7 C 0 1 Y N N 109.352 40.619 35.123 1.650 0.093 1.808 CA7 HOM 7 HOM CA8 CA8 C 0 1 Y N N 110.557 40.030 34.623 0.623 0.141 0.859 CA8 HOM 8 HOM CA9 CA9 C 0 1 Y N N 111.592 39.410 35.597 0.919 0.330 -0.562 CA9 HOM 9 HOM CB CB C 0 1 N N N 113.808 38.240 36.028 0.134 0.561 -2.907 CB HOM 10 HOM CB7 CB7 C 0 1 N N N 113.744 36.709 36.132 0.299 -0.805 -3.573 CB7 HOM 11 HOM CB8 CB8 C 0 1 N N N 111.315 39.433 37.129 2.340 0.465 -1.046 CB8 HOM 12 HOM OA2 OA2 O 0 1 N N N 113.992 38.340 33.133 -2.366 0.287 -1.748 OA2 HOM 13 HOM OA3 OA3 O 0 1 Y N N 112.018 39.427 32.633 -1.706 0.078 0.348 OA3 HOM 14 HOM OA4 OA4 O 0 1 N N N 107.697 41.780 31.933 -0.265 -0.368 4.853 OA4 HOM 15 HOM OA1 OA1 O 0 1 N N N 112.804 36.062 35.640 0.542 -0.629 -4.970 OA1 HOM 16 HOM HA41 1HA4 H 0 0 N N N 110.035 40.605 31.241 -2.034 -0.242 2.936 HA41 HOM 17 HOM HA61 1HA6 H 0 0 N N N 107.472 41.647 34.606 2.140 -0.119 3.860 HA61 HOM 18 HOM HA71 1HA7 H 0 0 N N N 109.152 40.628 36.207 2.680 0.187 1.497 HA71 HOM 19 HOM HB1 1HB H 0 1 N N N 114.827 38.568 35.717 -0.708 1.086 -3.358 HB1 HOM 20 HOM HB2 2HB H 0 1 N N N 113.760 38.702 37.041 1.043 1.146 -3.047 HB2 HOM 21 HOM HB71 1HB7 H 0 0 N N N 114.695 36.297 35.720 1.141 -1.330 -3.121 HB71 HOM 22 HOM HB72 2HB7 H 0 0 N N N 113.820 36.435 37.210 -0.609 -1.390 -3.433 HB72 HOM 23 HOM HB81 1HB8 H 0 0 N N N 110.382 39.885 37.539 3.020 0.403 -0.196 HB81 HOM 24 HOM HB82 2HB8 H 0 0 N N N 111.387 38.387 37.508 2.562 -0.337 -1.748 HB82 HOM 25 HOM HB83 3HB8 H 0 0 N N N 112.184 39.919 37.629 2.465 1.428 -1.542 HB83 HOM 26 HOM HO41 1HO4 H 0 0 N N N 106.899 42.170 32.271 -0.273 -1.321 5.017 HO41 HOM 27 HOM HO11 1HO1 H 0 0 N N N 112.764 35.115 35.704 0.640 -1.512 -5.351 HO11 HOM 28 # 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 HOM CA CA2 SING Y N 1 HOM CA CA9 DOUB Y N 2 HOM CA CB SING N N 3 HOM CA2 OA2 DOUB N N 4 HOM CA2 OA3 SING Y N 5 HOM CA3 CA4 DOUB Y N 6 HOM CA3 CA8 SING Y N 7 HOM CA3 OA3 SING Y N 8 HOM CA4 CA5 SING Y N 9 HOM CA4 HA41 SING N N 10 HOM CA5 CA6 DOUB Y N 11 HOM CA5 OA4 SING N N 12 HOM CA6 CA7 SING Y N 13 HOM CA6 HA61 SING N N 14 HOM CA7 CA8 DOUB Y N 15 HOM CA7 HA71 SING N N 16 HOM CA8 CA9 SING Y N 17 HOM CA9 CB8 SING N N 18 HOM CB CB7 SING N N 19 HOM CB HB1 SING N N 20 HOM CB HB2 SING N N 21 HOM CB7 OA1 SING N N 22 HOM CB7 HB71 SING N N 23 HOM CB7 HB72 SING N N 24 HOM CB8 HB81 SING N N 25 HOM CB8 HB82 SING N N 26 HOM CB8 HB83 SING N N 27 HOM OA4 HO41 SING N N 28 HOM OA1 HO11 SING N N 29 # 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 HOM SMILES ACDLabs 10.04 "O=C2Oc1cc(O)ccc1C(=C2CCO)C" HOM SMILES_CANONICAL CACTVS 3.341 "CC1=C(CCO)C(=O)Oc2cc(O)ccc12" HOM SMILES CACTVS 3.341 "CC1=C(CCO)C(=O)Oc2cc(O)ccc12" HOM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)Oc2c1ccc(c2)O)CCO" HOM SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)Oc2c1ccc(c2)O)CCO" HOM InChI InChI 1.03 "InChI=1S/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3" HOM InChIKey InChI 1.03 VCGFYFKJZGIZMX-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 HOM "SYSTEMATIC NAME" ACDLabs 10.04 "7-hydroxy-3-(2-hydroxyethyl)-4-methyl-2H-chromen-2-one" HOM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7-hydroxy-3-(2-hydroxyethyl)-4-methyl-chromen-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 HOM "Create component" 1999-07-08 RCSB HOM "Modify descriptor" 2011-06-04 RCSB #