BioLiP

PDB

BioLiP

PDB CCD ID:

30Z

Number of entries in BioLiP:

Chemical formula:

C18 H22 O4

InChI:

InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12-/m0/s1

InChIKey:

HCZKYJDFEPMADG-RYUDHWBXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc2ccc(O)c(O)c2
OpenEye OEToolkits 1.9.2	CC(Cc1ccc(c(c1)O)O)C(C)Cc2ccc(c(c2)O)O
OpenEye OEToolkits 1.9.2	C[C@@H](Cc1ccc(c(c1)O)O)[C@@H](C)Cc2ccc(c(c2)O)O
CACTVS 3.385	C[CH](Cc1ccc(O)c(O)c1)[CH](C)Cc2ccc(O)c(O)c2
ACDLabs 12.01	Oc1ccc(cc1O)CC(C)C(C)Cc2ccc(O)c(O)c2

Name:

4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTYL]BENZENE-1,2-DIOL

ChEMBL:

CHEMBL4756087

ZINC:

ZINC000000056472

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).