Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BE1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)
2 InChIKey InChI 1.03 DPNUMPJWOVYEOX-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=P(O)(OCCN(Br)C(=O)C)O
4 SMILES CACTVS 3.341 CC(=O)N(Br)CCO[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)N(CCOP(=O)(O)O)Br
6 Canonical SMILES CACTVS 3.341 CC(=O)N(Br)CCO[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N(CCOP(=O)(O)O)Br