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BioLiP

PDB CCD ID: JMJ
Number of entries in BioLiP: 1
Chemical formula: C8 H7 N3 O2 S2
InChI: InChI=1S/C8H7N3O2S2/c1-14-8-11-10-7(15-8)9-6(12)5-3-2-4-13-5/h2-4H,1H3,(H,9,10,12)
InChIKey: OEGYSMUYNKDGCN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1sc(NC(=O)c2occc2)nn1
ACDLabs 12.01c2coc(C(Nc1nnc(SC)s1)=O)c2
OpenEye OEToolkits 2.0.6CSc1nnc(s1)NC(=O)c2ccco2
Name:N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
ChEMBL: CHEMBL1308236
ZINC: ZINC000000364057
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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