Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : VI5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C9H11FN2O/c1-11-6-9(13)12-8-4-2-3-7(10)5-8/h2-5,11H,6H2,1H3,(H,12,13)
2 InChIKey InChI 1.06 RQKDJHXAPOJIDX-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1cccc(F)c1)CNC
4 SMILES CACTVS 3.385 CNCC(=O)Nc1cccc(F)c1
5 SMILES OpenEye OEToolkits 2.0.7 CNCC(=O)Nc1cccc(c1)F
6 Canonical SMILES CACTVS 3.385 CNCC(=O)Nc1cccc(F)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CNCC(=O)Nc1cccc(c1)F