BioLiP

PDB

BioLiP

PDB CCD ID:

1SP

Number of entries in BioLiP:

Chemical formula:

C5 H12 O2

InChI:

InChI=1S/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3/t5-/m0/s1

InChIKey:

WCVRQHFDJLLWFE-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CCC[C@@H](CO)O
ACDLabs 10.04	OCC(O)CCC
CACTVS 3.352	CCC[C@H](O)CO
OpenEye OEToolkits 1.6.1	CCCC(CO)O
CACTVS 3.352	CCC[CH](O)CO

Name:

(2S)-pentane-1,2-diol

ZINC:

ZINC000000391844

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).