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BioLiP

PDB CCD ID: K0S
Number of entries in BioLiP: 5
Chemical formula: C11 H12 N4 O S
InChI: InChI=1S/C11H12N4OS/c1-2-5-9-14-15-11(17-9)13-10(16)8-6-3-4-7-12-8/h3-4,6-7H,2,5H2,1H3,(H,13,15,16)
InChIKey: YLIXOWXKFVUKRS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCc1sc(NC(=O)c2ccccn2)nn1
OpenEye OEToolkits 2.0.6CCCc1nnc(s1)NC(=O)c2ccccn2
ACDLabs 12.01n1nc(CCC)sc1NC(c2ncccc2)=O
Name:N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide
ZINC: ZINC000000115413
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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