Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KUI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H12F3N3O3/c1-2-25-15(24)11-8-20-22-13(23)7-12(21-14(11)22)9-3-5-10(6-4-9)16(17,18)19/h3-8,21H,2H2,1H3
2 InChIKey InChI 1.03 TWBQZWQWRZJYPA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FC(F)(F)c1ccc(cc1)C1=CC(=O)n2ncc(c2N1)C(=O)OCC
4 SMILES CACTVS 3.385 CCOC(=O)c1cnn2C(=O)C=C(Nc12)c3ccc(cc3)C(F)(F)F
5 SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1cnn2c1NC(=CC2=O)c3ccc(cc3)C(F)(F)F
6 Canonical SMILES CACTVS 3.385 CCOC(=O)c1cnn2C(=O)C=C(Nc12)c3ccc(cc3)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1cnn2c1NC(=CC2=O)c3ccc(cc3)C(F)(F)F