BioLiP

PDB

BioLiP

PDB CCD ID:

GVM

Number of entries in BioLiP:

Chemical formula:

C8 H16 O3

InChI:

InChI=1S/C8H16O3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1

InChIKey:

PHACRADGRHURFF-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)(C)CC(CC(=O)O)O
CACTVS 3.341	CC(C)(C)C[CH](O)CC(O)=O
CACTVS 3.341	CC(C)(C)C[C@@H](O)CC(O)=O
OpenEye OEToolkits 1.5.0	CC(C)(C)C[C@H](CC(=O)O)O
ACDLabs 10.04	O=C(O)CC(O)CC(C)(C)C

Name:

(3R)-3-HYDROXY-5,5-DIMETHYLHEXANOIC ACID

ChEMBL:

CHEMBL1160887

ZINC:

ZINC000003651306

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).