SEQ2FUN

BioLiP

PDB CCD ID: 5CP
Number of entries in BioLiP: 2
Chemical formula: C19 H20 N8
InChI: InChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)
InChIKey: MFMSRHREFZCFSN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04N#CCc1ccc(cc1)Nc2nc(NC)cc(n2)Nc3nnc(c3)C4CC4
OpenEye OEToolkits 1.5.0CNc1cc(nc(n1)Nc2ccc(cc2)CC#N)Nc3cc([nH]n3)C4CC4
CACTVS 3.341CNc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc(CC#N)cc4)n1
Name:[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile
DrugBank: DB07168
ZINC: ZINC000024963535
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).