BioLiP

PDB

BioLiP

PDB CCD ID:

YFB

Number of entries in BioLiP:

Chemical formula:

C26 H32 O4

InChI:

InChI=1S/C26H32O4/c1-18(2)9-8-10-19(3)13-16-22-23(30-4)17-21(24(25(22)27)26(28)29)15-14-20-11-6-5-7-12-20/h5-7,9,11-13,17,27H,8,10,14-16H2,1-4H3,(H,28,29)/b19-13+

InChIKey:

DKNIJLWIVUCTHW-CPNJWEJPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1C/C=C(C)/CCC=C(C)C
OpenEye OEToolkits 1.9.2	CC(=CCCC(=CCc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC)C)C
ACDLabs 12.01	O=C(O)c1c(cc(OC)c(c1O)C/C=C(\C)CC\C=C(/C)C)CCc2ccccc2
OpenEye OEToolkits 1.9.2	CC(=CCC/C(=C/Cc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC)/C)C
CACTVS 3.385	COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1CC=C(C)CCC=C(C)C

Name:

AMORFRUTIN B

ChEMBL:

CHEMBL2337127

ZINC:

ZINC000013358271

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).