BioLiP

PDB

BioLiP

PDB CCD ID:

A1EBM

Number of entries in BioLiP:

Chemical formula:

C10 H18 O

InChI:

InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6+

InChIKey:

IOLQAHFPDADCHJ-UXBLZVDNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C\C=C(C=O)\C(C)C
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CC(C)CC=C(C=O)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)C/C=C(\C=O)/C(C)C

Name:

(~{Z})-5-methyl-2-propan-2-yl-hex-2-enal

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).