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BioLiP

PDB CCD ID: KS1
Number of entries in BioLiP: 9
Chemical formula: C17 H17 N7
InChI: InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
InChIKey: NVRXTLZYXZNATH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)N
CACTVS 3.341Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5
ACDLabs 10.04n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C5CCCC5)N
Name:1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL1081312
DrugBank: DB08052
ZINC: ZINC000020148984
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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