BioLiP

PDB

BioLiP

PDB CCD ID:

HIT

Number of entries in BioLiP:

Chemical formula:

C8 H14 O4

InChI:

InChI=1S/C8H14O4/c1-4(2)6(9)7(10)5(3)8(11)12/h4-6,9H,1-3H3,(H,11,12)/t5-,6?/m0/s1

InChIKey:

KNLSYHPQBMSLLE-ZBHICJROSA-N

SMILES:

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

Name:

2-(ALPHA-HYDROXYISOVALERYL) PROPIONIC 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).