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BioLiP

PDB CCD ID: 49B
Number of entries in BioLiP: 3
Chemical formula: C16 H11 N5 O S
InChI: InChI=1S/C16H11N5OS/c17-14-12(15-20-21-16(23)22-15)6-11(8-19-14)10-5-9-3-1-2-4-13(9)18-7-10/h1-8H,(H2,17,19)(H,21,23)
InChIKey: BIPBSLWNCVJIOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncc(cc1C2=NNC(=S)O2)c3cnc4ccccc4c3
ACDLabs 12.01S=C1OC(=NN1)c4c(ncc(c2cc3ccccc3nc2)c4)N
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cc(cn2)c3cc(c(nc3)N)C4=NNC(=S)O4
Name:5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione
ZINC: ZINC000230458382
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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