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BioLiP

PDB CCD ID: 21W
Number of entries in BioLiP: 3
Chemical formula: C19 H18 N6 O2 S
InChI: InChI=1S/C19H18N6O2S/c26-17(14-10-28-19-16(14)18(27)24-11-25-19)23-8-13-3-1-12(2-4-13)7-20-9-15-21-5-6-22-15/h1-6,10-11,20H,7-9H2,(H,21,22)(H,23,26)(H,24,25,27)
InChIKey: RLANZYKQCHLLJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CNCc2[nH]ccn2)CNC(=O)c3csc4c3C(=O)NC=N4
ACDLabs 12.01O=C2NC=Nc1scc(c12)C(=O)NCc3ccc(cc3)CNCc4nccn4
CACTVS 3.385O=C(NCc1ccc(CNCc2[nH]ccn2)cc1)c3csc4N=CNC(=O)c34
Name:N-(4-{[(1H-imidazol-2-ylmethyl)amino]methyl}benzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
ChEMBL: CHEMBL2432011
ZINC: ZINC000095920768
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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