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BioLiP

PDB CCD ID: Y7F
Number of entries in BioLiP: 2
Chemical formula: C16 H13 N5 O2 S2
InChI: InChI=1S/C16H13N5O2S2/c1-21-11(6-7-18-21)15(22)17-9-10-4-5-13(25-10)16-19-14(20-23-16)12-3-2-8-24-12/h2-8H,9H2,1H3,(H,17,22)
InChIKey: SIGJKWVCBZYUFS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nccc1C(=O)NCc2sc(cc2)c3onc(n3)c4sccc4
OpenEye OEToolkits 2.0.7Cn1c(ccn1)C(=O)NCc2ccc(s2)c3nc(no3)c4cccs4
Name:2-methyl-~{N}-[[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]pyrazole-3-carboxamide
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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