BioLiP

PDB

BioLiP

PDB CCD ID:

YFD

Number of entries in BioLiP:

Chemical formula:

C18 H26 O4

InChI:

InChI=1S/C18H26O4/c1-5-6-7-8-13-11-15(22-4)14(10-9-12(2)3)17(19)16(13)18(20)21/h9,11,19H,5-8,10H2,1-4H3,(H,20,21)

InChIKey:

UJSSSFNGQWZNEN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(O)=O
OpenEye OEToolkits 1.9.2	CCCCCc1cc(c(c(c1C(=O)O)O)CC=C(C)C)OC
ACDLabs 12.01	O=C(O)c1c(cc(OC)c(c1O)C/C=C(\C)C)CCCCC

Name:

AMORFRUTIN 2

ChEMBL:

CHEMBL2337126

ZINC:

ZINC000013339634

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).