data_A1EGT # _chem_comp.id A1EGT _chem_comp.name Apigetrin _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C21 H20 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "apigenin 7-O-beta-glucoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2024-12-03 _chem_comp.pdbx_modified_date 2025-06-20 _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 432.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1EGT _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 9KSV _chem_comp.pdbx_subcomponent_list "AGI BGC" _chem_comp.pdbx_processing_site PDBC _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1EGT CAG C8 C 0 1 Y N N N N N -28.077 -24.836 17.441 -6.255 0.585 0.018 CAG AGI 1 A1EGT CAE C11 C 0 1 Y N N N N N -29.093 -25.297 18.245 -7.515 0.071 -0.196 CAE AGI 2 A1EGT CAM C13 C 0 1 Y N N N N N -29.984 -26.242 17.754 -7.674 -1.268 -0.533 CAM AGI 3 A1EGT OAB O3 O 0 1 N N N N N N -30.967 -26.700 18.585 -8.918 -1.770 -0.743 OAB AGI 4 A1EGT CAF C14 C 0 1 Y N N N N N -29.879 -26.687 16.440 -6.563 -2.095 -0.655 CAF AGI 5 A1EGT CAH C15 C 0 1 Y N N N N N -28.878 -26.196 15.631 -5.300 -1.590 -0.442 CAH AGI 6 A1EGT CAP C16 C 0 1 Y N N N N N -27.965 -25.262 16.121 -5.135 -0.242 -0.109 CAP AGI 7 A1EGT CAQ C12 C 0 1 N N N N N N -26.893 -24.721 15.280 -3.783 0.303 0.120 CAQ AGI 8 A1EGT OAL O4 O 0 1 N N N N N N -26.254 -23.681 15.878 -2.728 -0.518 0.002 OAL AGI 9 A1EGT CAJ C9 C 0 1 N N N N N N -26.573 -25.148 14.043 -3.654 1.620 0.437 CAJ AGI 10 A1EGT CAR C10 C 0 1 N N N N N N -25.507 -24.553 13.283 -2.366 2.162 0.654 CAR AGI 11 A1EGT OAA O1 O 0 1 N N N N N N -25.196 -24.961 12.142 -2.212 3.339 0.936 OAA AGI 12 A1EGT CAT C18 C 0 1 Y N N N N N -24.827 -23.430 13.938 -1.216 1.251 0.521 CAT AGI 13 A1EGT CAS C7 C 0 1 Y N N N N N -25.242 -23.031 15.212 -1.460 -0.094 0.195 CAS AGI 14 A1EGT CAK C6 C 0 1 Y N N N N N -24.665 -21.993 15.913 -0.393 -0.969 0.066 CAK AGI 15 A1EGT CAN C5 C 0 1 Y N N N N N -23.619 -21.305 15.320 0.903 -0.515 0.257 CAN AGI 16 A1EGT OAC O5 O 0 1 N N N N N N -23.075 -20.267 16.057 1.943 -1.378 0.129 OAC AGI 17 A1EGT CAI C20 C 0 1 Y N N N N N -23.165 -21.655 14.034 1.148 0.815 0.580 CAI AGI 18 A1EGT CAO C19 C 0 1 Y N N N N N -23.752 -22.703 13.353 0.095 1.701 0.719 CAO AGI 19 A1EGT OAD O2 O 0 1 N N N N N N -23.302 -23.031 12.116 0.331 2.999 1.039 OAD AGI 20 A1EGT C2 C21 C 0 1 N N R N N N -22.164 -18.114 16.196 4.279 -1.985 0.274 C2 BGC 21 A1EGT C3 C17 C 0 1 N N S N N N -21.100 -17.200 15.643 5.686 -1.402 0.440 C3 BGC 22 A1EGT C4 C1 C 0 1 N N S N N N -19.755 -17.876 15.753 5.920 -0.345 -0.644 C4 BGC 23 A1EGT C5 C3 C 0 1 N N R N N N -19.783 -19.158 14.942 4.832 0.727 -0.544 C5 BGC 24 A1EGT C6 C2 C 0 1 N N N N N N -18.465 -19.906 14.999 5.024 1.754 -1.662 C6 BGC 25 A1EGT C1 C4 C 0 1 N N S N N N -22.113 -19.433 15.438 3.254 -0.849 0.338 C1 BGC 26 A1EGT O2 O10 O 0 1 N N N N N N -23.471 -17.550 16.090 4.023 -2.921 1.323 O2 BGC 27 A1EGT O3 O9 O 0 1 N N N N N N -21.089 -15.950 16.325 6.654 -2.445 0.307 O3 BGC 28 A1EGT O4 O8 O 0 1 N N N N N N -18.735 -17.036 15.222 7.203 0.255 -0.456 O4 BGC 29 A1EGT O5 O6 O 0 1 N N N N N N -20.823 -20.029 15.466 3.548 0.114 -0.676 O5 BGC 30 A1EGT O6 O7 O 0 1 N N N N N N -17.438 -19.179 15.719 4.081 2.815 -1.500 O6 BGC 31 A1EGT HAG H7 H 0 1 N N N N N N -27.358 -24.135 17.839 -6.132 1.625 0.279 HAG AGI 32 A1EGT HAE H9 H 0 1 N N N N N N -29.197 -24.926 19.254 -8.380 0.710 -0.102 HAE AGI 33 A1EGT HOAB H16 H 0 0 N N N N N N -30.881 -26.287 19.436 -9.217 -1.707 -1.661 HOAB AGI 34 A1EGT HAF H10 H 0 1 N N N N N N -30.579 -27.414 16.056 -6.692 -3.135 -0.916 HAF AGI 35 A1EGT HAH H11 H 0 1 N N N N N N -28.799 -26.537 14.609 -4.437 -2.232 -0.540 HAH AGI 36 A1EGT HAJ H8 H 0 1 N N N N N N -27.134 -25.962 13.609 -4.530 2.247 0.522 HAJ AGI 37 A1EGT HAK H6 H 0 1 N N N N N N -25.019 -21.724 16.897 -0.571 -2.004 -0.184 HAK AGI 38 A1EGT HAI H13 H 0 1 N N N N N N -22.356 -21.103 13.579 2.162 1.156 0.726 HAI AGI 39 A1EGT HOAD H15 H 0 0 N N N N N N -23.805 -23.763 11.779 0.339 3.175 1.990 HOAD AGI 40 A1EGT H2 H14 H 0 1 N N N N N N -21.935 -18.315 17.253 4.204 -2.488 -0.690 H2 BGC 41 A1EGT H3 H12 H 0 1 N N N N N N -21.313 -17.031 14.577 5.777 -0.942 1.423 H3 BGC 42 A1EGT H4 H1 H 0 1 N N N N N N -19.551 -18.116 16.807 5.879 -0.816 -1.627 H4 BGC 43 A1EGT H5 H4 H 0 1 N N N N N N -20.004 -18.909 13.894 4.900 1.225 0.423 H5 BGC 44 A1EGT H61 H2 H 0 1 N N N N N N -18.630 -20.871 15.501 6.036 2.157 -1.615 H61 BGC 45 A1EGT H62 H3 H 0 1 N N N N N N -18.116 -20.082 13.971 4.869 1.274 -2.628 H62 BGC 46 A1EGT H1 H5 H 0 1 N N N N N N -22.407 -19.241 14.395 3.302 -0.372 1.317 H1 BGC 47 A1EGT HO2 H20 H 0 1 N Y N N N N -23.501 -16.727 16.564 3.147 -3.328 1.281 HO2 BGC 48 A1EGT HO3 H19 H 0 1 N Y N N N N -21.941 -15.538 16.246 6.564 -3.150 0.963 HO3 BGC 49 A1EGT HO4 H18 H 0 1 N Y N N N N -18.701 -16.226 15.717 7.940 -0.369 -0.503 HO4 BGC 50 A1EGT HO6 H17 H 0 1 N Y N N N N -16.636 -19.687 15.726 4.145 3.505 -2.175 HO6 BGC 51 # 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 A1EGT OAD CAO SING N N 1 A1EGT OAA CAR DOUB N N 2 A1EGT CAR CAT SING N N 3 A1EGT CAR CAJ SING N N 4 A1EGT CAO CAT DOUB Y N 5 A1EGT CAO CAI SING Y N 6 A1EGT CAT CAS SING Y N 7 A1EGT CAI CAN DOUB Y N 8 A1EGT CAJ CAQ DOUB N N 9 A1EGT C5 C6 SING N N 10 A1EGT C5 O5 SING N N 11 A1EGT C5 C4 SING N N 12 A1EGT C6 O6 SING N N 13 A1EGT CAS OAL SING N N 14 A1EGT CAS CAK DOUB Y N 15 A1EGT O4 C4 SING N N 16 A1EGT CAQ OAL SING N N 17 A1EGT CAQ CAP SING N N 18 A1EGT CAN CAK SING Y N 19 A1EGT CAN OAC SING N N 20 A1EGT C1 O5 SING N N 21 A1EGT C1 OAC SING N N 22 A1EGT C1 C2 SING N N 23 A1EGT CAH CAP DOUB Y N 24 A1EGT CAH CAF SING Y N 25 A1EGT C3 C4 SING N N 26 A1EGT C3 C2 SING N N 27 A1EGT C3 O3 SING N N 28 A1EGT O2 C2 SING N N 29 A1EGT CAP CAG SING Y N 30 A1EGT CAF CAM DOUB Y N 31 A1EGT CAG CAE DOUB Y N 32 A1EGT CAM CAE SING Y N 33 A1EGT CAM OAB SING N N 34 A1EGT C4 H4 SING N N 35 A1EGT C6 H61 SING N N 36 A1EGT C6 H62 SING N N 37 A1EGT C5 H5 SING N N 38 A1EGT C1 H1 SING N N 39 A1EGT CAK HAK SING N N 40 A1EGT CAG HAG SING N N 41 A1EGT CAJ HAJ SING N N 42 A1EGT CAE HAE SING N N 43 A1EGT CAF HAF SING N N 44 A1EGT CAH HAH SING N N 45 A1EGT C3 H3 SING N N 46 A1EGT CAI HAI SING N N 47 A1EGT C2 H2 SING N N 48 A1EGT OAD HOAD SING N N 49 A1EGT OAB HOAB SING N N 50 A1EGT O6 HO6 SING N N 51 A1EGT O4 HO4 SING N N 52 A1EGT O3 HO3 SING N N 53 A1EGT O2 HO2 SING N N 54 # 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 A1EGT InChI InChI 1.06 "InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1" A1EGT InChIKey InChI 1.06 KMOUJOKENFFTPU-QNDFHXLGSA-N A1EGT SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O" A1EGT SMILES CACTVS 3.385 "OC[CH]1O[CH](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[CH](O)[CH](O)[CH]1O" A1EGT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O" A1EGT SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id A1EGT _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 "7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A1EGT _pdbx_chem_comp_synonyms.name "apigenin 7-O-beta-glucoside" _pdbx_chem_comp_synonyms.provenance PUBCHEM _pdbx_chem_comp_synonyms.type ? # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1EGT "Create component" 2024-12-03 PDBC A1EGT "Initial release" 2025-06-25 RCSB #