BioLiP

PDB

BioLiP

PDB CCD ID:

W2L

Number of entries in BioLiP:

Chemical formula:

C10 H20 O2

InChI:

InChI=1S/C10H20O2/c1-4-8(2)7-9(3)5-6-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)/t8-,9-/m0/s1

InChIKey:

LMFRDZYWEWGVPW-IUCAKERBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@H](C)C[C@@H](C)CCC(=O)O
OpenEye OEToolkits 2.0.7	CCC(C)CC(C)CCC(=O)O
CACTVS 3.385	CC[C@H](C)C[C@@H](C)CCC(O)=O
CACTVS 3.385	CC[CH](C)C[CH](C)CCC(O)=O

Name:

(4~{S},6~{S})-4,6-dimethyloctanoic 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).