Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7IY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H11ClN2O2/c1-14-5-9(13)12-6-2-3-7(10)8(11)4-6/h2-4H,5,11H2,1H3,(H,12,13)
2 InChIKey InChI 1.03 NBKYWFKVWBQTFN-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 COCC(=O)Nc1ccc(Cl)c(N)c1
4 SMILES OpenEye OEToolkits 2.0.7 COCC(=O)Nc1ccc(c(c1)N)Cl
5 Canonical SMILES CACTVS 3.385 COCC(=O)Nc1ccc(Cl)c(N)c1
6 Canonical SMILES OpenEye OEToolkits 2.0.7 COCC(=O)Nc1ccc(c(c1)N)Cl