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BioLiP

PDB CCD ID: 37I
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.385CNc1nccc(c1Cl)c2n[nH]c3nc(cnc23)N4CCC(C)(N)CC4
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4ccnc(c4Cl)NC)N
ACDLabs 12.01CC1(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, Peter L 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).

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