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BioLiP

PDB CCD ID: ZJX
Number of entries in BioLiP: 2
Chemical formula: C17 H18 Cl F N6
InChI: InChI=1S/C17H18ClFN6/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: QROQTLNVCIGXBV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c4F)n2
ACDLabs 12.01CC1(N)CCN(CC1)c1nc2[NH]nc(c2nc1)c1cccc(Cl)c1F
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4cccc(c4F)Cl)N
Name:1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
ChEMBL: CHEMBL4776940
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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