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BioLiP

PDB CCD ID: XI4
Number of entries in BioLiP: 1
Chemical formula: C22 H21 F N4 O3
InChI: InChI=1S/C22H21FN4O3/c1-3-14-6-7-18(29-12-19-25-26-22(28)27(19)2)21(20(14)23)30-17-9-13(11-24)8-16(10-17)15-4-5-15/h6-10,15H,3-5,12H2,1-2H3,(H,26,28)
InChIKey: QHASOOWXXHEDDT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1ccc(c(c1F)Oc2cc(cc(c2)C3CC3)C#N)OCC4=NNC(=O)N4C
ACDLabs 12.01N#Cc1cc(cc(c1)C1CC1)Oc1c(OCC2=NNC(=O)N2C)ccc(CC)c1F
CACTVS 3.385CCc1ccc(OCC2=NNC(=O)N2C)c(Oc3cc(cc(c3)C4CC4)C#N)c1F
Name:3-cyclopropyl-5-{3-ethyl-2-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]phenoxy}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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