data_HMO # _chem_comp.id HMO _chem_comp.name "4'-HYDROXY-7-METHOXYISOFLAVONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ISOFORMONONETIN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-10-10 _chem_comp.pdbx_modified_date 2020-06-17 _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 268.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HMO _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 1FP2 _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 HMO C1 C1 C 0 1 Y N N -19.285 6.924 14.489 -0.163 -0.147 4.163 C1 HMO 1 HMO C2 C2 C 0 1 Y N N -18.664 5.823 15.163 1.142 0.108 3.750 C2 HMO 2 HMO C3 C3 C 0 1 Y N N -17.909 5.973 16.384 1.422 0.303 2.427 C3 HMO 3 HMO C4 C4 C 0 1 Y N N -17.789 7.301 16.929 0.392 0.246 1.488 C4 HMO 4 HMO C5 C5 C 0 1 Y N N -18.415 8.473 16.305 -0.929 -0.006 1.895 C5 HMO 5 HMO C6 C6 C 0 1 Y N N -19.155 8.273 15.100 -1.195 -0.210 3.242 C6 HMO 6 HMO C7 C7 C 0 1 Y N N -16.983 7.486 18.154 0.648 0.444 0.049 C7 HMO 7 HMO C8 C8 C 0 1 Y N N -16.876 8.916 18.650 -0.452 0.087 -0.864 C8 HMO 8 HMO C9 C9 C 0 1 Y N N -17.539 9.942 17.964 -1.682 -0.145 -0.333 C9 HMO 9 HMO O10 O10 O 0 1 Y N N -18.323 9.742 16.789 -1.918 -0.050 0.979 O10 HMO 10 HMO C11 C11 C 0 1 Y N N -16.045 9.180 19.829 -0.223 -0.013 -2.326 C11 HMO 11 HMO C12 C12 C 0 1 Y N N -16.285 8.519 21.099 -0.934 0.805 -3.202 C12 HMO 12 HMO C13 C13 C 0 1 Y N N -15.472 8.778 22.213 -0.719 0.709 -4.562 C13 HMO 13 HMO C14 C14 C 0 1 Y N N -14.321 9.773 22.063 0.202 -0.201 -5.057 C14 HMO 14 HMO C15 C15 C 0 1 Y N N -14.085 10.420 20.830 0.912 -1.018 -4.187 C15 HMO 15 HMO C16 C16 C 0 1 Y N N -14.895 10.163 19.720 0.706 -0.922 -2.827 C16 HMO 16 HMO O17 O17 O 0 1 N N N -13.568 10.048 23.027 0.411 -0.294 -6.397 O17 HMO 17 HMO O18 O18 O 0 1 N N N -16.419 6.466 18.701 1.711 0.877 -0.361 O18 HMO 18 HMO O19 O19 O 0 1 N N N -19.966 6.719 13.273 -0.425 -0.341 5.481 O19 HMO 19 HMO C20 C20 C 0 1 N N N -20.522 7.742 12.575 0.819 -0.223 6.171 C20 HMO 20 HMO H2 H2 H 0 1 N N N -18.771 4.817 14.723 1.937 0.152 4.479 H2 HMO 21 HMO H3 H3 H 0 1 N N N -17.441 5.106 16.881 2.435 0.500 2.110 H3 HMO 22 HMO H6 H6 H 0 1 N N N -19.625 9.159 14.641 -2.204 -0.412 3.571 H6 HMO 23 HMO H9 H9 H 0 1 N N N -17.438 10.962 18.370 -2.493 -0.415 -0.993 H9 HMO 24 HMO H12 H12 H 0 1 N N N -17.110 7.797 21.221 -1.652 1.514 -2.817 H12 HMO 25 HMO H13 H13 H 0 1 N N N -15.720 8.237 23.141 -1.270 1.343 -5.241 H13 HMO 26 HMO H15 H15 H 0 1 N N N -13.253 11.138 20.732 1.629 -1.726 -4.576 H15 HMO 27 HMO H16 H16 H 0 1 N N N -14.638 10.711 18.798 1.258 -1.558 -2.151 H16 HMO 28 HMO H17 H17 H 0 1 N N N -12.852 10.666 22.933 1.119 0.327 -6.613 H17 HMO 29 HMO H201 1H20 H 0 0 N N N -21.061 7.579 11.612 0.658 -0.373 7.239 H201 HMO 30 HMO H202 2H20 H 0 0 N N N -21.211 8.285 13.262 1.513 -0.977 5.800 H202 HMO 31 HMO H203 3H20 H 0 0 N N N -19.725 8.500 12.393 1.236 0.769 6.002 H203 HMO 32 # # 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 HMO C1 C2 DOUB Y N 1 HMO C1 C6 SING Y N 2 HMO C1 O19 SING N N 3 HMO C2 C3 SING Y N 4 HMO C2 H2 SING N N 5 HMO C3 C4 DOUB Y N 6 HMO C3 H3 SING N N 7 HMO C4 C5 SING Y N 8 HMO C4 C7 SING Y N 9 HMO C5 C6 DOUB Y N 10 HMO C5 O10 SING Y N 11 HMO C6 H6 SING N N 12 HMO C7 C8 SING Y N 13 HMO C7 O18 DOUB N N 14 HMO C8 C9 DOUB Y N 15 HMO C8 C11 SING Y N 16 HMO C9 O10 SING Y N 17 HMO C9 H9 SING N N 18 HMO C11 C12 DOUB Y N 19 HMO C11 C16 SING Y N 20 HMO C12 C13 SING Y N 21 HMO C12 H12 SING N N 22 HMO C13 C14 DOUB Y N 23 HMO C13 H13 SING N N 24 HMO C14 C15 SING Y N 25 HMO C14 O17 SING N N 26 HMO C15 C16 DOUB Y N 27 HMO C15 H15 SING N N 28 HMO C16 H16 SING N N 29 HMO O17 H17 SING N N 30 HMO O19 C20 SING N N 31 HMO C20 H201 SING N N 32 HMO C20 H202 SING N N 33 HMO C20 H203 SING N N 34 # # 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 HMO SMILES ACDLabs 10.04 "O=C1c3c(OC=C1c2ccc(O)cc2)cc(OC)cc3" HMO SMILES_CANONICAL CACTVS 3.341 "COc1ccc2C(=O)C(=COc2c1)c3ccc(O)cc3" HMO SMILES CACTVS 3.341 "COc1ccc2C(=O)C(=COc2c1)c3ccc(O)cc3" HMO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc2c(c1)OC=C(C2=O)c3ccc(cc3)O" HMO SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc2c(c1)OC=C(C2=O)c3ccc(cc3)O" HMO InChI InChI 1.03 "InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3" HMO InChIKey InChI 1.03 LNIQZRIHAMVRJA-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 HMO "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one" HMO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-hydroxyphenyl)-7-methoxy-chromen-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 HMO "Create component" 2000-10-10 RCSB HMO "Modify aromatic_flag" 2011-06-04 RCSB HMO "Modify descriptor" 2011-06-04 RCSB HMO "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HMO _pdbx_chem_comp_synonyms.name ISOFORMONONETIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##