BioLiP

PDB

BioLiP

PDB CCD ID:

39Y

Number of entries in BioLiP:

Chemical formula:

C8 H14 O2

InChI:

InChI=1S/C8H14O2/c1-3-7(2)5-4-6-8(9)10/h4,6-7H,3,5H2,1-2H3,(H,9,10)/b6-4+/t7-/m0/s1

InChIKey:

WCNAROBWFNTKGN-KNIZRNDPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCC(C)CC=CC(=O)O
CACTVS 3.385	CC[CH](C)CC=CC(O)=O
CACTVS 3.385	CC[C@H](C)C/C=C/C(O)=O
ACDLabs 12.01	O=C(O)/C=C/CC(CC)C
OpenEye OEToolkits 1.9.2	CC[C@H](C)C/C=C/C(=O)O

Name:

(2E,5S)-5-methylhept-2-enoic 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).