Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ACH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
2 InChIKey InChI 1.03 OIPILFWXSMYKGL-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(OCC[N+](C)(C)C)C
4 SMILES CACTVS 3.341 CC(=O)OCC[N+](C)(C)C
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)OCC[N+](C)(C)C
6 Canonical SMILES CACTVS 3.341 CC(=O)OCC[N+](C)(C)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)OCC[N+](C)(C)C