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BioLiP

PDB CCD ID: 4WH
Number of entries in BioLiP: 2
Chemical formula: C22 H27 N3 O4 S
InChI: InChI=1S/C22H27N3O4S/c1-14-12-18(20(29-7)13-19(14)28-6)25-15(2)21(23-24-25)30(26,27)17-10-8-16(9-11-17)22(3,4)5/h8-13H,1-7H3
InChIKey: HXRSXIPYPZGCEK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(c(cc1OC)OC)n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C
CACTVS 3.385COc1cc(OC)c(cc1C)n2nnc(c2C)[S](=O)(=O)c3ccc(cc3)C(C)(C)C
ACDLabs 12.01CC(C)(C)c1ccc(cc1)S(c2nnn(c2C)c3cc(C)c(OC)cc3OC)(=O)=O
Name:4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole
ChEMBL: CHEMBL4848816
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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