BioLiP

PDB

BioLiP

PDB CCD ID:

I5Q

Number of entries in BioLiP:

Chemical formula:

C4 H10 O2

InChI:

InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m0/s1

InChIKey:

BMRWNKZVCUKKSR-BYPYZUCNSA-N

SMILES:

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

Name:

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

ZINC:

ZINC000001609005

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).