BioLiP

PDB

BioLiP

PDB CCD ID:

9ON

Number of entries in BioLiP:

Chemical formula:

C6 H10 O4

InChI:

InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1

InChIKey:

AQYCMVICBNBXNA-BYPYZUCNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6	CC(CCC(=O)O)C(=O)O
CACTVS 3.385	C[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6	C[C@@H](CCC(=O)O)C(=O)O

Name:

(2~{S})-2-methylpentanedioic acid

ChEMBL:

CHEMBL1741771

ZINC:

ZINC000000388193

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).