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BioLiP

PDB CCD ID: VT2
Number of entries in BioLiP: 1
Chemical formula: C31 H22 F4 N6 O2
InChI: InChI=1S/C31H22F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h1-15,17,20,42H,18-19H2/t30-/m0/s1
InChIKey: CHNOUXLXTKTWQU-PMERELPUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(C=Cc4ccc(OCc5ccc(cc5)C#N)cc4)cn3
CACTVS 3.385O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(/C=C/c4ccc(OCc5ccc(cc5)C#N)cc4)cn3
OpenEye OEToolkits 1.7.6c1cc(ccc1COc2ccc(cc2)C=Cc3ccc(nc3)C(C(Cn4cnnn4)(c5ccc(cc5F)F)O)(F)F)C#N
OpenEye OEToolkits 1.7.6c1cc(ccc1COc2ccc(cc2)C=Cc3ccc(nc3)C([C@](Cn4cnnn4)(c5ccc(cc5F)F)O)(F)F)C#N
Name:(R)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile
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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