BioLiP

PDB

BioLiP

PDB CCD ID:

U6L

Number of entries in BioLiP:

Chemical formula:

C10 H14 O2

InChI:

InChI=1S/C10H14O2/c1-2-8-4-3-5-9(6-8)10(12)7-11/h3-6,10-12H,2,7H2,1H3/t10-/m0/s1

InChIKey:

ZPNNJYNIHQZIJX-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1cccc(c1)[C@H](CO)O
OpenEye OEToolkits 2.0.7	CCc1cccc(c1)C(CO)O
CACTVS 3.385	CCc1cccc(c1)[C@@H](O)CO
CACTVS 3.385	CCc1cccc(c1)[CH](O)CO

Name:

(1~{R})-1-(3-ethylphenyl)ethane-1,2-diol;
SCHEMBL24015313

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).