SEQ2FUN

BioLiP

PDB CCD ID: A1A2R
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N7 O S
InChI: InChI=1S/C18H19N7OS/c19-4-3-15(26)25-18-8-17(9-18,10-18)24-14-7-20-6-13(22-14)23-16-21-5-12(27-16)11-1-2-11/h5-7,11H,1-3,8-10H2,(H,25,26)(H2,21,22,23,24)/t17-,18+
InChIKey: DYAMAWMMRNCOSW-HDICACEKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(sc(n1)Nc2cncc(n2)NC34CC(C3)(C4)NC(=O)CC#N)C5CC5
ACDLabs 12.01N#CCC(=O)NC12CC(C1)(C2)Nc1nc(Nc2ncc(s2)C2CC2)cnc1
CACTVS 3.385O=C(CC#N)NC12CC(C1)(C2)Nc3cncc(Nc4sc(cn4)C5CC5)n3
Name:2-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]acetamide
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).