Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4RH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H15NO2/c1-6(7)5-9-4-3-8-2/h6H,3-5,7H2,1-2H3/t6-/m1/s1
2 InChIKey InChI 1.03 CMXIILNXYHCYPP-ZCFIWIBFSA-N
3 SMILES CACTVS 3.385 COCCOC[CH](C)N
4 SMILES OpenEye OEToolkits 2.0.7 CC(COCCOC)N
5 Canonical SMILES CACTVS 3.385 COCCOC[C@@H](C)N
6 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](COCCOC)N