SEQ2FUN

BioLiP

PDB CCD ID: A1A2T
Number of entries in BioLiP: 2
Chemical formula: C20 H22 N8 O S
InChI: InChI=1S/C20H22N8OS/c21-9-18(10-23-11-18)16(29)28-20-6-19(7-20,8-20)27-15-5-22-4-14(25-15)26-17-24-3-13(30-17)12-1-2-12/h3-5,12,23H,1-2,6-8,10-11H2,(H,28,29)(H2,24,25,26,27)/t19-,20+
InChIKey: KWBIMSBCEJVOFM-BGYRXZFFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(sc(n1)Nc2cncc(n2)NC34CC(C3)(C4)NC(=O)C5(CNC5)C#N)C6CC6
CACTVS 3.385O=C(NC12CC(C1)(C2)Nc3cncc(Nc4sc(cn4)C5CC5)n3)C6(CNC6)C#N
ACDLabs 12.01N#CC1(CNC1)C(=O)NC12CC(C1)(C2)Nc1nc(Nc2ncc(s2)C2CC2)cnc1
Name:3-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]azetidine-3-carboxamide
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).