BioLiP

PDB

BioLiP

PDB CCD ID:

A1AGD

Number of entries in BioLiP:

Chemical formula:

C28 H46 O2

InChI:

InChI=1S/C28H46O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22H,8-16,18H2,1-7H3/b23-17+

InChIKey:

ZPVFWTSVFVOTQH-HAVVHWLPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)C(=CC1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C
CACTVS 3.385	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(C)=C/CC1=CC(=O)C(=C(C)C1=O)C
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C
CACTVS 3.385	CC(C)CCC[CH](C)CCC[CH](C)CCCC(C)=CCC1=CC(=O)C(=C(C)C1=O)C
ACDLabs 14.52	CC=1C(=O)C=C(C\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)C=1C

Name:

2,3-dimethyl-5-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione

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).