SEQ2FUN

BioLiP

PDB CCD ID: 6KV
Number of entries in BioLiP: 2
Chemical formula: C17 H24 N6 S
InChI: InChI=1S/C17H24N6S/c1-21-10-5-13(6-11-21)23(3)17-19-14-7-12-24-15(14)16(20-17)22(2)9-4-8-18/h7,12-13H,4-6,9-11H2,1-3H3
InChIKey: JVWILFYYJUGFPA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N
ACDLabs 12.01N#CCCN(c2nc(nc1c2scc1)N(C3CCN(C)CC3)C)C
Name:3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile
ChEMBL: CHEMBL4634852
ZINC: ZINC000098208548
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).