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BioLiP

PDB CCD ID: 8M8
Number of entries in BioLiP: 1
Chemical formula: C9 H8 N4 S
InChI: InChI=1S/C9H8N4S/c1-5-6(2)8(14-7(5)3-10)9-11-4-12-13-9/h4H,1-2H3,(H,11,12,13)
InChIKey: JSWDWANQMNSAMK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(C)c(sc1C#N)c2n[nH]cn2
OpenEye OEToolkits 2.0.6Cc1c(c(sc1C#N)c2nc[nH]n2)C
Name:3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile
ZINC: ZINC000000142760
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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