BioLiP

PDB

BioLiP

PDB CCD ID:

MQD

Number of entries in BioLiP:

Chemical formula:

C6 H14 O3

InChI:

InChI=1S/C6H14O3/c1-5(8)3-6(2,9)4-7/h5,7-9H,3-4H2,1-2H3/t5-,6-/m0/s1

InChIKey:

OMXLSJPESIOAGG-WDSKDSINSA-N

SMILES:

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

Name:

2-METHYLPENTANE-1,2,4-TRIOL

DrugBank:

DB01881

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).