SEQ2FUN

BioLiP

PDB CCD ID: 21X
Number of entries in BioLiP: 2
Chemical formula: C15 H14 N4 O2 S
InChI: InChI=1S/C15H14N4O2S/c16-5-9-1-3-10(4-2-9)6-17-13(20)11-7-22-15-12(11)14(21)18-8-19-15/h1-4,7-8H,5-6,16H2,(H,17,20)(H,18,19,21)
InChIKey: ZOJIHHOGTNVURO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2NC=Nc1scc(c12)C(=O)NCc3ccc(cc3)CN
OpenEye OEToolkits 1.7.6c1cc(ccc1CN)CNC(=O)c2csc3c2C(=O)NC=N3
CACTVS 3.385NCc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1
Name:N-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
ChEMBL: CHEMBL2432000
ZINC: ZINC000095920761
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).