SEQ2FUN

BioLiP

PDB CCD ID: W8G
Number of entries in BioLiP: 8
Chemical formula: C10 H13 N5 S
InChI: InChI=1S/C10H13N5S/c11-10-13-8-7(1-2-12-8)9(14-10)15-3-5-16-6-4-15/h1-2H,3-6H2,(H3,11,12,13,14)
InChIKey: GXASLOKGYHGRQW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c[nH]c2c1c(nc(n2)N)N3CCSCC3
ACDLabs 12.01n1c(nc3c(c1N2CCSCC2)ccn3)N
CACTVS 3.385Nc1nc2[nH]ccc2c(n1)N3CCSCC3
Name:4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidin-2-amine
ChEMBL: CHEMBL3318487
ZINC: ZINC000222800067
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).