BioLiP

PDB

BioLiP

PDB CCD ID:

MGI

Number of entries in BioLiP:

Chemical formula:

C16 H16 O6

InChI:

InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3

InChIKey:

BLXSEOJIXHWXQJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cc(c(c(c1)Oc2cc(c(c(c2)O)C(=O)OC)C)O)O
ACDLabs 10.04	O=C(OC)c2c(cc(Oc1cc(cc(O)c1O)C)cc2O)C
CACTVS 3.341	COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O

Name:

methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate;
methyl-gerfelin

ChEMBL:

CHEMBL1234300

DrugBank:

DB08179

ZINC:

ZINC000036430941

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).