SEQ2FUN

BioLiP

PDB CCD ID: JUO
Number of entries in BioLiP: 4
Chemical formula: C11 H12 N6 S
InChI: InChI=1S/C11H12N6S/c12-5-7-6-14-9-8(7)10(16-11(13)15-9)17-1-3-18-4-2-17/h6H,1-4H2,(H3,13,14,15,16)
InChIKey: GKYUKOOTBHIFIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)nc(nc2N3CCSCC3)N)C#N
CACTVS 3.385Nc1nc2[nH]cc(C#N)c2c(n1)N3CCSCC3
ACDLabs 12.01N#Cc2c1c(nc(nc1nc2)N)N3CCSCC3
Name:2-amino-4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBL: CHEMBL3318491
ZINC: ZINC000222799977
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).