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BioLiP

PDB CCD ID: 4EE
Number of entries in BioLiP: 4
Chemical formula: C19 H18 N4 O2 S
InChI: InChI=1S/C19H18N4O2S/c1-3-25-14-10-8-13(9-11-14)16-12-26-19-21-20-18(23(19)22-16)15-6-4-5-7-17(15)24-2/h4-11H,3,12H2,1-2H3
InChIKey: YARXQDMQMCNVMB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOc1ccc(cc1)C2=Nn3c(nnc3SC2)c4ccccc4OC
CACTVS 3.385CCOc1ccc(cc1)C2=Nn3c(SC2)nnc3c4ccccc4OC
ACDLabs 12.01C4(c1ccc(OCC)cc1)=Nn3c(c2ccccc2OC)nnc3SC4
Name:6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
ChEMBL: CHEMBL1342336
ZINC: ZINC000004310230
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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