BioLiP

PDB

BioLiP

PDB CCD ID:

RDA

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl N O8

InChI:

InChI=1S/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)

InChIKey:

GUVWEHNRWHNDRF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc2cc(O)c(OC)cc2O
OpenEye OEToolkits 1.5.0	COc1cc(c(cc1O)NC(=O)CCc2c(c(cc(c2Cl)O)O)C(=O)OC)O
ACDLabs 10.04	Clc1c(c(c(O)cc1O)C(=O)OC)CCC(=O)Nc2cc(O)c(OC)cc2O

Name:

METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE

DrugBank:

DB08464

ZINC:

ZINC000024798681

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).