SEQ2FUN

BioLiP

PDB CCD ID: D07
Number of entries in BioLiP: 2
Chemical formula: C7 H8 Cl N5
InChI: InChI=1S/C7H8ClN5/c1-9-5-4-3-10-13(2)6(4)12-7(8)11-5/h3H,1-2H3,(H,9,11,12)
InChIKey: KTBJQNWGZYGMEI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1nc(Cl)nc2n(C)ncc12
OpenEye OEToolkits 2.0.6CNc1c2cnn(c2nc(n1)Cl)C
ACDLabs 12.01Cn1c2nc(Cl)nc(NC)c2cn1
Name:6-chloro-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL4217231
ZINC: ZINC000001672981
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).