BioLiP

PDB

BioLiP

PDB CCD ID:

37I

Number of entries in BioLiP:

Chemical formula:

C17 H21 Cl N8

InChI:

InChI=1S/C17H21ClN8/c1-17(19)4-7-26(8-5-17)11-9-22-14-13(24-25-16(14)23-11)10-3-6-21-15(20-2)12(10)18/h3,6,9H,4-5,7-8,19H2,1-2H3,(H,20,21)(H,23,24,25)

InChIKey:

XLKDUTBYZJONNW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1nccc(c1Cl)c2n[nH]c3nc(cnc23)N4CCC(C)(N)CC4
OpenEye OEToolkits 2.0.7	CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4ccnc(c4Cl)NC)N
ACDLabs 12.01	CC1(N)CCN(CC1)c1nc2[NH]nc(c2nc1)c1ccnc(NC)c1Cl

Name:

4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine

ChEMBL:

CHEMBL5170633

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).