BioLiP

PDB

BioLiP

PDB CCD ID:

G8I

Number of entries in BioLiP:

Chemical formula:

C6 H12 O3

InChI:

InChI=1S/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)/t4-/m1/s1

InChIKey:

FWVNWTNCNWRCOU-SCSAIBSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)C(C(=O)O)O
OpenEye OEToolkits 2.0.7	CC(C)(C)[C@@H](C(=O)O)O
ACDLabs 12.01	O=C(O)C(O)C(C)(C)C
CACTVS 3.385	CC(C)(C)[CH](O)C(O)=O
CACTVS 3.385	CC(C)(C)[C@H](O)C(O)=O

Name:

(2S)-2-hydroxy-3,3-dimethylbutanoic 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).