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BioLiP

PDB CCD ID: 82E
Number of entries in BioLiP: 4
Chemical formula: C13 H12 N4 O3 S2
InChI: InChI=1S/C13H12N4O3S2/c1-20-10-4-2-9(3-5-10)17-8-11(15-16-17)12-6-7-13(21-12)22(14,18)19/h2-8H,1H3,(H2,14,18,19)
InChIKey: VMVUOOHEBHJELO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N
CACTVS 3.385COc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=O)=O
Name:5-[1-(4-methoxyphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
ChEMBL: CHEMBL2414067
ZINC: ZINC000096913510
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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