BioLiP

PDB

BioLiP

PDB CCD ID:

C9T

Number of entries in BioLiP:

Chemical formula:

C9 H18 O2

InChI:

InChI=1S/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1

InChIKey:

YSEQNZOXHCKLOG-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCC[C@@H](C)C(O)=O
OpenEye OEToolkits 2.0.6	CCCCCCC(C)C(=O)O
OpenEye OEToolkits 2.0.6	CCCCCC[C@@H](C)C(=O)O
CACTVS 3.385	CCCCCC[CH](C)C(O)=O

Name:

(2~{R})-2-methyloctanoic acid

ZINC:

ZINC000002048303

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).