SEQ2FUN

BioLiP

PDB CCD ID: PUQ
Number of entries in BioLiP: 1
Chemical formula: C21 H22 O10
InChI: InChI=1S/C21H22O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-28H,8H2/t16-,17-,18+,19-,20?,21+/m0/s1
InChIKey: SNGNSJWVINEVCL-FGWZRKRKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](OC2=Cc3c(O)cc(O)cc3O[CH]2c4ccc(O)cc4)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(ccc1C2C(=Cc3c(cc(cc3O2)O)O)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1C2C(=Cc3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
CACTVS 3.385OC[C@@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3O[C@H]2c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]1O
Name:pelargonidin 3-O-beta-D-glucoside;
(2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[[2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-2~{H}-chromen-3-yl]oxy]oxane-3,4,5-triol
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).