BioLiP

PDB

BioLiP

PDB CCD ID:

T2X

Number of entries in BioLiP:

Chemical formula:

C7 H14 O3

InChI:

InChI=1S/C7H14O3/c1-5(2)3-4-6(8)7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)/t6-/m1/s1

InChIKey:

PFEZQIWIVSFGSC-ZCFIWIBFSA-N

SMILES:

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

Name:

(2R)-2-hydroxy-5-methylhexanoic 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).