BioLiP

PDB

BioLiP

PDB CCD ID:

OLE

Number of entries in BioLiP:

Chemical formula:

C6 H12 O3

InChI:

InChI=1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1/f/h8H

InChIKey:

LVRFTAZAXQPQHI-ZEYBBFMUDP

SMILES:

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

Name:

2-HYDROXY-4-METHYL-PENTANOIC 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).