BioLiP

PDB

BioLiP

PDB CCD ID:

CET

Number of entries in BioLiP:

Chemical formula:

C10 H15 Cl N6

InChI:

InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m1/s1

InChIKey:

IUCVBFHDSFSEIK-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCNc1nc(Cl)nc(N[C](C)(CC)C#N)n1
ACDLabs 10.04	Clc1nc(nc(n1)NC(C#N)(C)CC)NCC
OpenEye OEToolkits 1.5.0	CC[C@](C)(C#N)Nc1nc(nc(n1)Cl)NCC
CACTVS 3.341	CCNc1nc(Cl)nc(N[C@](C)(CC)C#N)n1
OpenEye OEToolkits 1.5.0	CCC(C)(C#N)Nc1nc(nc(n1)Cl)NCC

Name:

2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE;
DG-420315

DrugBank:

DB07552

ZINC:

ZINC000002047027

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).