BioLiP

PDB

BioLiP

PDB CCD ID:

HF0

Number of entries in BioLiP:

Chemical formula:

C16 H14 O8

InChI:

InChI=1S/C16H14O8/c1-23-7-4-8(17)12-11(5-7)24-16(15(22)14(12)21)6-2-9(18)13(20)10(19)3-6/h2-5,15-20,22H,1H3/t15-,16+/m1/s1

InChIKey:

OEYMPTGVGRACKD-CVEARBPZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(c2c(c1)O[C@H]([C@@H](C2=O)O)c3cc(c(c(c3)O)O)O)O
OpenEye OEToolkits 2.0.7	COc1cc(c2c(c1)OC(C(C2=O)O)c3cc(c(c(c3)O)O)O)O
CACTVS 3.385	COc1cc(O)c2C(=O)[C@@H](O)[C@@H](Oc2c1)c3cc(O)c(O)c(O)c3
CACTVS 3.385	COc1cc(O)c2C(=O)[CH](O)[CH](Oc2c1)c3cc(O)c(O)c(O)c3

Name:

(2S,3S)-3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one

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).