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BioLiP

PDB CCD ID: QG0
Number of entries in BioLiP: 1
Chemical formula: C11 H13 Cl N4 S
InChI: InChI=1S/C11H13ClN4S/c1-2-16-10(14-15-11(16)17)7-13-9-6-4-3-5-8(9)12/h3-6,13H,2,7H2,1H3,(H,15,17)
InChIKey: TWWWWNNKPGGRSE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Sc1nnc(CNc2ccccc2Cl)n1CC
CACTVS 3.385CCn1c(S)nnc1CNc2ccccc2Cl
OpenEye OEToolkits 2.0.7CCn1c(nnc1S)CNc2ccccc2Cl
Name:5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
ZINC: ZINC000006519966
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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