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BioLiP

PDB CCD ID: TR4
Number of entries in BioLiP: 2
Chemical formula: C11 H10 N4 S
InChI: InChI=1S/C11H10N4S/c1-16-11-9(7-12)10(13)15(14-11)8-5-3-2-4-6-8/h2-6H,13H2,1H3
InChIKey: IIOQJYJHSDCILE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CSc1c(c(n(n1)c2ccccc2)N)C#N
ACDLabs 12.01N#Cc1c(N)n(nc1SC)c2ccccc2
CACTVS 3.370CSc1nn(c(N)c1C#N)c2ccccc2
Name:5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile
ZINC: ZINC000000161377
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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