BioLiP

PDB

BioLiP

PDB CCD ID:

6FH

Number of entries in BioLiP:

Chemical formula:

C9 H18 O2

InChI:

InChI=1S/C9H18O2/c1-3-8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m0/s1

InChIKey:

GPOPHQSTNHUENT-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC[C@H](C)CCCCC(=O)O
CACTVS 3.385	CC[CH](C)CCCCC(O)=O
CACTVS 3.385	CC[C@H](C)CCCCC(O)=O
OpenEye OEToolkits 2.0.5	CCC(C)CCCCC(=O)O

Name:

(6~{S})-6-methyloctanoic acid

ZINC:

ZINC000002040419

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).