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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: 9D3
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N4 O2 S
InChI: InChI=1S/C19H22N4O2S/c1-3-23(4-2)10-14-7-5-13(6-8-14)9-20-17(24)15-11-26-19-16(15)18(25)21-12-22-19/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKey: SNPTXDKRQKLKGA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC)Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1
ACDLabs 12.01
OpenEye OEToolkits 2.0.6
CCN(CC)Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3
Name:N-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
ChEMBL: CHEMBL4439772

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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