data_MYC # _chem_comp.id MYC _chem_comp.name "3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOPYRAN-4-ONE; 3,3',4',5,5',7-HEXAHYDROXYFLAVONE; MYRICETIN; CANNABISCETIN ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-10-04 _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 318.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MYC _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 1E90 _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 MYC C1 C1 C 0 1 Y N N 26.588 60.184 21.218 0.532 0.146 4.741 C1 MYC 1 MYC C2 C2 C 0 1 Y N N 25.877 61.109 20.465 -0.582 -0.099 3.962 C2 MYC 2 MYC C3 C3 C 0 1 Y N N 24.498 61.446 20.768 -0.464 -0.085 2.566 C3 MYC 3 MYC C4 C4 C 0 1 Y N N 23.880 60.717 21.832 0.777 0.176 1.963 C4 MYC 4 MYC C5 C5 C 0 1 Y N N 24.587 59.783 22.598 1.883 0.426 2.761 C5 MYC 5 MYC C6 C6 C 0 1 Y N N 25.911 59.495 22.294 1.761 0.405 4.142 C6 MYC 6 MYC C9 C9 C 0 1 Y N N 23.688 62.409 20.010 -1.626 -0.341 1.700 C9 MYC 7 MYC C10 C10 C 0 1 Y N N 22.290 62.585 20.438 -1.415 -0.307 0.297 C10 MYC 8 MYC C11 C11 C 0 1 Y N N 21.782 61.859 21.525 -0.169 -0.044 -0.186 C11 MYC 9 MYC C14 C14 C 0 1 Y N N 20.386 61.891 22.104 0.032 -0.012 -1.646 C14 MYC 10 MYC C15 C15 C 0 1 Y N N 20.021 60.917 23.071 -0.849 0.703 -2.460 C15 MYC 11 MYC C16 C16 C 0 1 Y N N 18.718 60.926 23.652 -0.657 0.730 -3.829 C16 MYC 12 MYC C17 C17 C 0 1 Y N N 17.762 61.891 23.258 0.413 0.046 -4.397 C17 MYC 13 MYC C18 C18 C 0 1 Y N N 18.144 62.857 22.305 1.294 -0.667 -3.589 C18 MYC 14 MYC C19 C19 C 0 1 Y N N 19.424 62.866 21.720 1.110 -0.694 -2.219 C19 MYC 15 MYC O12 O12 O 0 1 Y N N 22.574 60.949 22.183 0.881 0.187 0.617 O12 MYC 16 MYC O13 O13 O 0 1 N N N 24.141 63.075 19.051 -2.729 -0.574 2.170 O13 MYC 17 MYC O23 O23 O 0 1 N N N 17.285 63.812 21.885 2.339 -1.335 -4.147 O23 MYC 18 MYC O24 O24 O 0 1 N N N 16.540 61.846 23.848 0.600 0.075 -5.743 O24 MYC 19 MYC O25 O25 O 0 1 N N N 18.328 60.006 24.580 -1.514 1.427 -4.622 O25 MYC 20 MYC O27 O27 O 0 1 N N N 21.562 63.499 19.747 -2.449 -0.536 -0.557 O27 MYC 21 MYC O29 O29 O 0 1 N N N 26.662 58.610 22.959 2.849 0.645 4.917 O29 MYC 22 MYC O30 O30 O 0 1 N N N 26.519 61.774 19.438 -1.781 -0.351 4.545 O30 MYC 23 MYC H1 H1 H 0 1 N N N 27.647 60.003 20.971 0.450 0.137 5.818 H1 MYC 24 MYC H5 H5 H 0 1 N N N 24.098 59.271 23.444 2.841 0.633 2.308 H5 MYC 25 MYC H15 H15 H 0 1 N N N 20.753 60.149 23.372 -1.680 1.234 -2.021 H15 MYC 26 MYC H19 H19 H 0 1 N N N 19.671 63.631 20.965 1.793 -1.248 -1.592 H19 MYC 27 MYC HO3 HO3 H 0 1 N N N 17.542 64.463 21.242 3.083 -0.718 -4.172 HO3 MYC 28 MYC HO4 HO4 H 0 1 N N N 15.897 62.494 23.583 1.168 0.835 -5.930 HO4 MYC 29 MYC HO5 HO5 H 0 1 N N N 17.460 60.012 24.966 -1.161 2.324 -4.695 HO5 MYC 30 MYC HO7 HO7 H 0 1 N N N 20.660 63.612 20.023 -3.231 -0.700 -0.012 HO7 MYC 31 MYC HO9 HO9 H 0 1 N N N 26.217 58.157 23.665 3.268 -0.210 5.084 HO9 MYC 32 MYC HO0 HO0 H 0 1 N N N 26.032 62.406 18.922 -2.222 0.501 4.657 HO0 MYC 33 # # 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 MYC C1 C2 DOUB Y N 1 MYC C1 C6 SING Y N 2 MYC C1 H1 SING N N 3 MYC C2 C3 SING Y N 4 MYC C2 O30 SING N N 5 MYC C3 C4 DOUB Y N 6 MYC C3 C9 SING Y N 7 MYC C4 C5 SING Y N 8 MYC C4 O12 SING Y N 9 MYC C5 C6 DOUB Y N 10 MYC C5 H5 SING N N 11 MYC C6 O29 SING N N 12 MYC C9 C10 SING Y N 13 MYC C9 O13 DOUB N N 14 MYC C10 C11 DOUB Y N 15 MYC C10 O27 SING N N 16 MYC C11 C14 SING Y N 17 MYC C11 O12 SING Y N 18 MYC C14 C15 DOUB Y N 19 MYC C14 C19 SING Y N 20 MYC C15 C16 SING Y N 21 MYC C15 H15 SING N N 22 MYC C16 C17 DOUB Y N 23 MYC C16 O25 SING N N 24 MYC C17 C18 SING Y N 25 MYC C17 O24 SING N N 26 MYC C18 C19 DOUB Y N 27 MYC C18 O23 SING N N 28 MYC C19 H19 SING N N 29 MYC O23 HO3 SING N N 30 MYC O24 HO4 SING N N 31 MYC O25 HO5 SING N N 32 MYC O27 HO7 SING N N 33 MYC O29 HO9 SING N N 34 MYC O30 HO0 SING N N 35 # # 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 MYC SMILES ACDLabs 10.04 "O=C1c3c(OC(=C1O)c2cc(O)c(O)c(O)c2)cc(O)cc3O" MYC SMILES_CANONICAL CACTVS 3.341 "Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O" MYC SMILES CACTVS 3.341 "Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O" MYC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1O)O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O" MYC SMILES "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1O)O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O" MYC InChI InChI 1.03 "InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H" MYC InChIKey InChI 1.03 IKMDFBPHZNJCSN-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 MYC "SYSTEMATIC NAME" ACDLabs 10.04 "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one" MYC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)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 MYC "Create component" 2000-10-04 EBI MYC "Modify aromatic_flag" 2011-06-04 RCSB MYC "Modify descriptor" 2011-06-04 RCSB MYC "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 MYC "2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOPYRAN-4-ONE" ? ? 2 MYC "3,3',4',5,5',7-HEXAHYDROXYFLAVONE" ? ? 3 MYC MYRICETIN ? ? 4 MYC CANNABISCETIN ? ? ##