Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1NU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H12F6N2O2/c23-12-7-17(24)15(18(25)8-12)10-30-11-29-21(31)14-9-13(5-6-19(14)30)32-20-4-2-1-3-16(20)22(26,27)28/h1-9,11H,10H2
2 InChIKey InChI 1.03 SELQSCGULJIZPA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FC(F)(F)c4ccccc4Oc3ccc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3
4 SMILES CACTVS 3.370 Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(F)(F)F)ccc23)c(F)c1
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(F)(F)F)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F
6 Canonical SMILES CACTVS 3.370 Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(F)(F)F)ccc23)c(F)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(F)(F)F)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F