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BioLiP

PDB CCD ID: WHF
Number of entries in BioLiP: 4
Chemical formula: C9 H9 N3 O S2
InChI: InChI=1S/C9H9N3OS2/c10-9-12-11-8(15-9)4-3-6(13)7-2-1-5-14-7/h1-2,5H,3-4H2,(H2,10,12)
InChIKey: ODSWRTIXISBLTP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1sccc1)CCc2nnc(s2)N
OpenEye OEToolkits 1.7.2c1cc(sc1)C(=O)CCc2nnc(s2)N
CACTVS 3.370Nc1sc(CCC(=O)c2sccc2)nn1
Name:3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE
ChEMBL: CHEMBL1650287
ZINC: ZINC000066104201
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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