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BioLiP Library

PDB CCD ID: 6AY
Number of entries in BioLiP: 1
Chemical formula: C13 H12 Cl N5
InChI: InChI=1S/C13H12ClN5/c1-19-13-11(7-18-19)12(16-8-17-13)15-6-9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,15,16,17)
InChIKey: JMHQWHUUDRUTPU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cn1c2c(cn1)c(ncn2)NCc3ccc(cc3)Cl
CACTVS 3.385Cn1ncc2c(NCc3ccc(Cl)cc3)ncnc12
ACDLabs 12.01c1cc(Cl)ccc1CNc2c3c(ncn2)n(C)nc3
Name:N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL1592555
ZINC: ZINC000001577353
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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