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BioLiP

PDB CCD ID: YO8
Number of entries in BioLiP: 1
Chemical formula: C20 H23 Cl N4 O4 S
InChI: InChI=1S/C20H23ClN4O4S/c1-20(2,3)14-5-12(7-22)15(21)6-17(14)29-9-18-23-8-16(25(18)4)19(26)24-13-10-30(27,28)11-13/h5-6,8,13H,9-11H2,1-4H3,(H,24,26)
InChIKey: RPMQOEHYFAZXFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C(=O)NC3CS(=O)(=O)C3)Cl)C#N
CACTVS 3.385Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C(=O)NC3C[S](=O)(=O)C3
ACDLabs 12.01O=C(NC1CS(=O)(=O)C1)c1cnc(COc2cc(Cl)c(C#N)cc2C(C)(C)C)n1C
Name:2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N-(1,1-dioxo-1lambda~6~-thietan-3-yl)-1-methyl-1H-imidazole-5-carboxamide
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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