SEQ2FUN

BioLiP

PDB CCD ID: A1ENT
Number of entries in BioLiP: 2
Chemical formula: C25 H20 N8 O
InChI: InChI=1S/C25H20N8O/c1-4-20(34)31-17-8-6-16(7-9-17)22-18(21-23(26)28-13-29-25(21)33(22)3)10-5-15-11-19-24(27-12-15)32(2)14-30-19/h4,6-9,11-14H,1H2,2-3H3,(H,31,34)(H2,26,28,29)
InChIKey: DICKGCNITDYTHW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cnc2cc(cnc12)C#Cc3c(n(C)c4ncnc(N)c34)c5ccc(NC(=O)C=C)cc5
OpenEye OEToolkits 2.0.7Cn1cnc2c1ncc(c2)C#Cc3c4c(ncnc4n(c3c5ccc(cc5)NC(=O)C=C)C)N
Name:~{N}-[4-[4-azanyl-7-methyl-5-[2-(3-methylimidazo[4,5-b]pyridin-6-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
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).