BioLiP

PDB

BioLiP

PDB CCD ID:

QTB

Number of entries in BioLiP:

Chemical formula:

C18 H28 O

InChI:

InChI=1S/C18H28O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12,15,17H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+/t15-,17+/m1/s1

InChIKey:

WXNCHUZBWWHNPM-FHRFKLSGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=O
CACTVS 3.385	C[CH]1CCCC(C)(C)[CH]1C=CC(C)=CC=CC(C)=O
OpenEye OEToolkits 2.0.7	C[C@@H]1CCCC(C1/C=C/C(=C/C=C/C(=O)C)/C)(C)C
OpenEye OEToolkits 2.0.7	CC1CCCC(C1C=CC(=CC=CC(=O)C)C)(C)C

Name:

(3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one

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).