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BioLiP

PDB CCD ID: VSP
Number of entries in BioLiP: 2
Chemical formula: C17 H22 N6 O2 S
InChI: InChI=1S/C17H22N6O2S/c1-4-26(24,25)22-13-7-5-6-12(8-13)9-14-15-16(18)19-10-20-17(15)23(21-14)11(2)3/h5-8,10-11,22H,4,9H2,1-3H3,(H2,18,19,20)
InChIKey: CZDNNNYBOADUFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)C)CC
OpenEye OEToolkits 1.7.2CCS(=O)(=O)Nc1cccc(c1)Cc2c3c(ncnc3n(n2)C(C)C)N
CACTVS 3.370CC[S](=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1
Name:N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide
ChEMBL: CHEMBL3907668
ZINC: ZINC000095921263
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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