BioLiP

PDB

BioLiP

PDB CCD ID:

MRD

Number of entries in BioLiP:

Chemical formula:

C6 H14 O2

InChI:

InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m1/s1

InChIKey:

SVTBMSDMJJWYQN-RXMQYKEDSA-N

SMILES:

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

Name:

(4R)-2-METHYLPENTANE-2,4-DIOL

ZINC:

ZINC000003860897

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).