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BioLiP

PDB CCD ID: K6N
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N5 S
InChI: InChI=1S/C13H13N5S/c1-7-6-18(17-13(7)16)9-4-2-3-8-5-10(12(14)15)19-11(8)9/h2-6H,1H3,(H3,14,15)(H2,16,17)
InChIKey: WSXJHZMHUGMEOM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc2cccc(c2s1)n3cc(c(n3)N)C)/N
OpenEye OEToolkits 2.0.7Cc1cn(nc1N)c2cccc3c2sc(c3)C(=N)N
CACTVS 3.385Cc1cn(nc1N)c2cccc3cc(sc23)C(N)=N
Name:7-(3-azanyl-4-methyl-pyrazol-1-yl)-1-benzothiophene-2-carboximidamide
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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