BioLiP

PDB

BioLiP

PDB CCD ID:

WL2

Number of entries in BioLiP:

Chemical formula:

C10 H14 O4

InChI:

InChI=1S/C10H14O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,8,11-13H,4-5H2,1H3/t8-/m0/s1

InChIKey:

ZWZPBECHOLTFFT-QMMMGPOBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Oc1ccc(cc1OC)C(O)CCO
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)C(CCO)O
CACTVS 3.385	COc1cc(ccc1O)[C@@H](O)CCO
CACTVS 3.385	COc1cc(ccc1O)[CH](O)CCO
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)[C@H](CCO)O

Name:

(1S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

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).