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BioLiP Library

PDB CCD ID: 9XV
Number of entries in BioLiP: 1
Chemical formula: C16 H18 Cl N5
InChI: InChI=1S/C16H18ClN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)
InChIKey: VYDBKDXQXXHCLQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(ncnc2c1c(nn2C(C)(C)C)Cc3cc(Cl)ccc3)N
CACTVS 3.385CC(C)(C)n1nc(Cc2cccc(Cl)c2)c3c(N)ncnc13
OpenEye OEToolkits 2.0.6CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Cl)c(ncn2)N
Name:1-tert-butyl-3-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL2324597
ZINC: ZINC000095583191
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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