BioLiP

PDB

BioLiP

PDB CCD ID:

7X3

Number of entries in BioLiP:

Chemical formula:

C19 H20 Cl N5 O4

InChI:

InChI=1S/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)

InChIKey:

ZVWFECUPYCFYBL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc3cc(Nc1ncnc(n1)Nc2cc(OC)c(OC)c(OC)c2)ccc3OC
OpenEye OEToolkits 1.5.0	COc1ccc(cc1Cl)Nc2ncnc(n2)Nc3cc(c(c(c3)OC)OC)OC
CACTVS 3.341	COc1ccc(Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1Cl

Name:

N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE

ChEMBL:

CHEMBL403673

DrugBank:

DB07251

ZINC:

ZINC000016052640

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).