BioLiP

PDB

BioLiP

PDB CCD ID:

U9Y

Number of entries in BioLiP:

Chemical formula:

C17 H18 Cl2 N6

InChI:

InChI=1S/C17H18Cl2N6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)

InChIKey:

AMADCPJVPLUGQO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c4Cl)n2
ACDLabs 12.01	c12nnc(c1ncc(n2)N3CCC(CC3)(C)N)c4cccc(c4Cl)Cl
OpenEye OEToolkits 2.0.7	CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4cccc(c4Cl)Cl)N

Name:

1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

ChEMBL:

CHEMBL5191319

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).