BioLiP

PDB

BioLiP

PDB CCD ID:

R3S

Number of entries in BioLiP:

Chemical formula:

C14 H12 O6 S

InChI:

InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+

InChIKey:

DULQFFCIVGYOFH-OWOJBTEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1/C=C/c2cc(cc(c2)OS(=O)(=O)O)O)O
CACTVS 3.385	Oc1ccc(cc1)/C=C/c2cc(O)cc(O[S](O)(=O)=O)c2
OpenEye OEToolkits 1.7.6	c1cc(ccc1C=Cc2cc(cc(c2)OS(=O)(=O)O)O)O
CACTVS 3.385	Oc1ccc(cc1)C=Cc2cc(O)cc(O[S](O)(=O)=O)c2

Name:

RESVERATROL-3-O-SULFATE

ChEMBL:

CHEMBL1208633

ZINC:

ZINC000035653092

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).