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BioLiP

PDB CCD ID: VTA
Number of entries in BioLiP: 1
Chemical formula: C20 H15 F2 N3 O
InChI: InChI=1S/C20H15F2N3O/c1-11-6-18(25-24-11)16-7-12(10-23)2-5-19(16)26-20-9-15(20)14-4-3-13(21)8-17(14)22/h2-8,15,20H,9H2,1H3,(H,24,25)/t15-,20-/m1/s1
InChIKey: QPKQDLGTZJBNKZ-FOIQADDNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n[nH]1)c2cc(ccc2O[C@@H]3C[C@@H]3c4ccc(cc4F)F)C#N
ACDLabs 12.01c4(c1cc(C#N)ccc1OC2CC2c3ccc(cc3F)F)cc(C)nn4
CACTVS 3.385Cc1[nH]nc(c1)c2cc(ccc2O[CH]3C[CH]3c4ccc(F)cc4F)C#N
CACTVS 3.385Cc1[nH]nc(c1)c2cc(ccc2O[C@@H]3C[C@@H]3c4ccc(F)cc4F)C#N
OpenEye OEToolkits 2.0.7Cc1cc(n[nH]1)c2cc(ccc2OC3CC3c4ccc(cc4F)F)C#N
Name:4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)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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