BioLiP

PDB

BioLiP

PDB CCD ID:

1QQ

Number of entries in BioLiP:

Chemical formula:

C6 H10 O3

InChI:

InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

InChIKey:

JVQYSWDUAOAHFM-BYPYZUCNSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC[C@H](C)C(=O)C(O)=O
OpenEye OEToolkits 1.7.0	CCC(C)C(=O)C(=O)O
CACTVS 3.370	CC[CH](C)C(=O)C(O)=O
OpenEye OEToolkits 1.7.0	CC[C@H](C)C(=O)C(=O)O
ACDLabs 12.01	O=C(C(=O)O)C(C)CC

Name:

(3S)-3-methyl-2-oxopentanoic acid

DrugBank:

DB15833

ZINC:

ZINC000001532715

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).