BioLiP

PDB

BioLiP

PDB CCD ID:

HOC

Number of entries in BioLiP:

Chemical formula:

C8 H16 O3

InChI:

InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

InChIKey:

JKRDADVRIYVCCY-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCC[C@@H](C(=O)O)O
CACTVS 3.341	CCCCCC[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0	CCCCCCC(C(=O)O)O
ACDLabs 10.04	O=C(O)C(O)CCCCCC
CACTVS 3.341	CCCCCC[C@H](O)C(O)=O

Name:

(2S)-2-HYDROXYOCTANOIC ACID

DrugBank:

DB07907

ZINC:

ZINC000001731997

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).