BioLiP

PDB

BioLiP

PDB CCD ID:

73X

Number of entries in BioLiP:

Chemical formula:

C14 H16 Cl2 N6

InChI:

InChI=1S/C14H16Cl2N6/c15-10-2-1-9(7-11(10)16)21-3-5-22(6-4-21)12-8-19-14(18)20-13(12)17/h1-2,7-8H,3-6H2,(H4,17,18,19,20)

InChIKey:

YYBKNWXCJMWHIP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1cc(c(cc1N2CCN(CC2)c3cnc(nc3N)N)Cl)Cl
CACTVS 3.385	Nc1ncc(N2CCN(CC2)c3ccc(Cl)c(Cl)c3)c(N)n1
ACDLabs 12.01	c1(ncc(c(n1)N)N3CCN(c2cc(c(Cl)cc2)Cl)CC3)N

Name:

5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine

ChEMBL:

CHEMBL3953069

ZINC:

ZINC000584905263

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).