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BioLiP Library

PDB CCD ID: ZH5
Number of entries in BioLiP: 2
Chemical formula: C17 H19 Cl N6 S
InChI: InChI=1S/C17H19ClN6S/c1-17(19)6-8-24(9-7-17)13-10-20-14-15(21-13)22-23-16(14)25-12-5-3-2-4-11(12)18/h2-5,10H,6-9,19H2,1H3,(H,21,22,23)
InChIKey: UVMSWNKXHCSARG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(N)CCN(CC1)c2cnc3c([nH]nc3Sc4ccccc4Cl)n2
ACDLabs 12.01CC1(N)CCN(CC1)c1nc2[NH]nc(Sc3ccccc3Cl)c2nc1
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc3c(n2)[nH]nc3Sc4ccccc4Cl)N
Name:1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine
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)(download the PDF file).
  • 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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