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BioLiP

PDB CCD ID: 68C
Number of entries in BioLiP: 2
Chemical formula: C10 H7 N5 O2 S2
InChI: InChI=1S/C10H7N5O2S2/c1-4-5-7(16)11-2-12-9(5)19-6(4)8(17)14-10-15-13-3-18-10/h2-3H,1H3,(H,11,12,16)(H,14,15,17)
InChIKey: CDWYKQOLMLZLKK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c31N=CNC(c1c(C)c(C(=O)Nc2scnn2)s3)=O
CACTVS 3.385Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3scnn3
OpenEye OEToolkits 2.0.4Cc1c2c(sc1C(=O)Nc3nncs3)N=CNC2=O
Name:5-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
ChEMBL: CHEMBL3794222
ZINC: ZINC000584904683
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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