SEQ2FUN

BioLiP

PDB CCD ID: 63E
Number of entries in BioLiP: 1
Chemical formula: C15 H17 N5
InChI: InChI=1S/C15H17N5/c1-2-3-5-10-8-13(20-15(16)19-10)12-9-18-14-11(12)6-4-7-17-14/h4,6-9H,2-3,5H2,1H3,(H,17,18)(H2,16,19,20)
InChIKey: JPZHGBZYRNZXPJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCc1cc(nc(N)n1)c2c[nH]c3ncccc23
ACDLabs 12.01c3cnc1c(c(cn1)c2nc(N)nc(c2)CCCC)c3
OpenEye OEToolkits 2.0.4CCCCc1cc(nc(n1)N)c2c[nH]c3c2cccn3
Name:4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
ChEMBL: CHEMBL3814340
ZINC: ZINC000043202108
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).