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BioLiP

PDB CCD ID: T90
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N3 O2 S
InChI: InChI=1S/C20H21N3O2S/c1-14(24)17-9-10-19(25-3)18(11-17)13-26-20-22-21-15(2)23(20)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3
InChIKey: GBQPKTFARABQAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1nnc(n1Cc2ccccc2)SCc3cc(ccc3OC)C(=O)C
CACTVS 3.385COc1ccc(cc1CSc2nnc(C)n2Cc3ccccc3)C(C)=O
Name:1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
ZINC: ZINC000001140936
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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