Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : M44    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H17N2O2P/c1-5(2)7-11(9,10)8-6(3)4/h5-6H,1-4H3,(H3,7,8,9,10)
2 InChIKey InChI 1.03 CAMCMEOOLQEXTO-UHFFFAOYSA-N
3 SMILES CACTVS 3.352 CC(C)N[P](O)(=O)NC(C)C
4 SMILES OpenEye OEToolkits 1.7.0 CC(C)NP(=O)(NC(C)C)O
5 Canonical SMILES CACTVS 3.352 CC(C)N[P](O)(=O)NC(C)C
6 Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)NP(=O)(NC(C)C)O