BioLiP

PDB

BioLiP

PDB CCD ID:

SMB

Number of entries in BioLiP:

Chemical formula:

C5 H10 O2

InChI:

InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1

InChIKey:

WLAMNBDJUVNPJU-BYPYZUCNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.5	CC[C@H](C)C(=O)O
CACTVS 3.385	CC[CH](C)C(O)=O
CACTVS 3.385	CC[C@H](C)C(O)=O
OpenEye OEToolkits 1.7.5	CCC(C)C(=O)O
ACDLabs 10.04	O=C(O)C(C)CC

Name:

2-METHYLBUTANOIC ACID

ChEMBL:

CHEMBL1162482

ZINC:

ZINC000000391203

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).