Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JFN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3/t4-/m1/s1
2 InChIKey InChI 1.03 NXMXETCTWNXSFG-SCSAIBSYSA-N
3 SMILES ACDLabs 12.01 COCC(C)N
4 SMILES CACTVS 3.385 COC[CH](C)N
5 SMILES OpenEye OEToolkits 2.0.6 CC(COC)N
6 Canonical SMILES CACTVS 3.385 COC[C@@H](C)N
7 Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](COC)N