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BioLiP

PDB CCD ID: DXR
Number of entries in BioLiP: 3
Chemical formula: C16 H18 Br N5
InChI: InChI=1S/C16H18BrN5/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: FTICVONBLRGQJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)(C)C
CACTVS 3.370CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13
OpenEye OEToolkits 1.7.0CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn2)N
Name:3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL1232415
ZINC: ZINC000058631994
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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