BioLiP

PDB

BioLiP

PDB CCD ID:

OI2

Number of entries in BioLiP:

Chemical formula:

C25 H38 O2

InChI:

InChI=1S/C25H38O2/c1-7-21(6)23-13-9-12-22(24(23)15-14-18(2)3)16-19(4)10-8-11-20(5)17-25(26)27/h8,10-11,16-18,21H,7,9,12-15H2,1-6H3,(H,26,27)/b11-8+,19-10-,20-17+,22-16+/t21-/m0/s1

InChIKey:

USDOYFQDHIMGBQ-CKASWENUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCC(C)C=1CCC\C(=C/C(/C)=C\C=C\C(\C)=C\C(=O)O)C=1CCC(C)C
OpenEye OEToolkits 2.0.7	CC[C@H](C)C1=C(/C(=C/C(=C\C=C\C(=C\C(=O)O)\C)/C)/CCC1)CCC(C)C
CACTVS 3.385	CC[C@H](C)C1=C(CCC(C)C)C(/CCC1)=C/C(C)=C\C=C\C(C)=C\C(O)=O
CACTVS 3.385	CC[CH](C)C1=C(CCC(C)C)C(CCC1)=CC(C)=CC=CC(C)=CC(O)=O
OpenEye OEToolkits 2.0.7	CCC(C)C1=C(C(=CC(=CC=CC(=CC(=O)O)C)C)CCC1)CCC(C)C

Name:

(2E,4E,6Z,8E)-8-{3-[(2S)-butan-2-yl]-2-(3-methylbutyl)cyclohex-2-en-1-ylidene}-3,7-dimethylocta-2,4,6-trienoic acid

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).