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BioLiP

PDB CCD ID: 6JJ
Number of entries in BioLiP: 1
Chemical formula: C15 H10 N4 O S
InChI: InChI=1S/C15H10N4OS/c1-2-6-11(7-3-1)20-13-9-5-4-8-12(13)14-18-19-10-16-17-15(19)21-14/h1-10H
InChIKey: KCOSAQLZHSXLNP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1ccccc1Oc2ccccc2c4sc3n(cnn3)n4
OpenEye OEToolkits 2.0.4c1ccc(cc1)Oc2ccccc2c3nn4cnnc4s3
CACTVS 3.385O(c1ccccc1)c2ccccc2c3sc4nncn4n3
Name:6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
ChEMBL: CHEMBL4517025
ZINC: ZINC000584904733
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)(download the PDF file).
  • 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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