BioLiP

PDB

BioLiP

PDB CCD ID:

REV

Number of entries in BioLiP:

Chemical formula:

C17 H20 O4

InChI:

InChI=1S/C17H20O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h5-10,12,18-19H,4H2,1-3H3/t12-/m0/s1

InChIKey:

PIKYYJHZIWYFFE-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@@H](c1ccccc1)c2cc(O)c(OC)c(OC)c2O
ACDLabs 12.01	O(c1c(O)c(cc(O)c1OC)C(c2ccccc2)CC)C
OpenEye OEToolkits 1.9.2	CC[C@@H](c1ccccc1)c2cc(c(c(c2O)OC)OC)O
CACTVS 3.385	CC[CH](c1ccccc1)c2cc(O)c(OC)c(OC)c2O
OpenEye OEToolkits 1.9.2	CCC(c1ccccc1)c2cc(c(c(c2O)OC)OC)O

Name:

2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol

ZINC:

ZINC000263620885

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).