BioLiP

PDB

BioLiP

PDB CCD ID:

KR4

Number of entries in BioLiP:

Chemical formula:

C19 H19 Cl N4 O

InChI:

InChI=1S/C19H19ClN4O/c1-2-17-22-18(14-4-3-5-15(20)12-14)24-19(23-17)21-16-8-6-13(7-9-16)10-11-25/h3-9,12,25H,2,10-11H2,1H3,(H,21,22,23,24)

InChIKey:

WKMVCRJLJVVRHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCc1nc(nc(n1)Nc2ccc(cc2)CCO)c3cccc(c3)Cl
CACTVS 3.385	CCc1nc(Nc2ccc(CCO)cc2)nc(n1)c3cccc(Cl)c3
ACDLabs 12.01	c2(nc(CC)nc(c1cc(Cl)ccc1)n2)Nc3ccc(cc3)CCO

Name:

2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol

ChEMBL:

CHEMBL4570605

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).