SEQ2FUN

BioLiP

PDB CCD ID: 3BA
Number of entries in BioLiP: 1
Chemical formula: C17 H22 N8 O
InChI: InChI=1S/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)
InChIKey: XESUNWBIAADLPI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N)c1cc2c(nc(nc2nc1N)C(C)(C)C)NCCc3ncnc3
CACTVS 3.341CC(C)(C)c1nc(NCCc2c[nH]cn2)c3cc(C(N)=O)c(N)nc3n1
OpenEye OEToolkits 1.5.0CC(C)(C)c1nc2c(cc(c(n2)N)C(=O)N)c(n1)NCCc3c[nH]cn3
Name:7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
DrugBank: DB07042
ZINC: ZINC000053683798
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).