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BioLiP

PDB CCD ID: QKM
Number of entries in BioLiP: 6
Chemical formula: C22 H17 F2 N5 O S
InChI: InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1
InChIKey: DDFOUSQFMYRUQK-RCDICMHDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](c1scc(n1)c2ccc(cc2)C#N)[C](O)(Cn3cncn3)c4cc(F)ccc4F
ACDLabs 12.01CC(C(c1c(ccc(c1)F)F)(Cn2ncnc2)O)c4nc(c3ccc(cc3)C#N)cs4
OpenEye OEToolkits 2.0.7CC(c1nc(cs1)c2ccc(cc2)C#N)C(Cn3cncn3)(c4cc(ccc4F)F)O
CACTVS 3.385C[C@@H](c1scc(n1)c2ccc(cc2)C#N)[C@](O)(Cn3cncn3)c4cc(F)ccc4F
OpenEye OEToolkits 2.0.7C[C@@H](c1nc(cs1)c2ccc(cc2)C#N)[C@](Cn3cncn3)(c4cc(ccc4F)F)O
Name:4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile;
Isavuconazole
ChEMBL: CHEMBL409153
DrugBank: DB11633
ZINC: ZINC000001485935
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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