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BioLiP

PDB CCD ID: WMM
Number of entries in BioLiP: 2
Chemical formula: C12 H11 N5 S2
InChI: InChI=1S/C12H11N5S2/c1-2-4-9(5-3-1)15-12-16-10(7-19-12)6-18-11-13-8-14-17-11/h1-5,7-8H,6H2,(H,15,16)(H,13,14,17)
InChIKey: WLZCMHNSPJKOQN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(csc1Nc2ccccc2)CSc3nncn3
OpenEye OEToolkits 1.7.6c1ccc(cc1)Nc2nc(cs2)CSc3[nH]cnn3
CACTVS 3.370C(Sc1[nH]cnn1)c2csc(Nc3ccccc3)n2
Name:N-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine
ChEMBL: CHEMBL1511860
ZINC: ZINC000013683603
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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