Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2D8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H14NO4P/c1-4(6(8)9)3-12(10,11)5(2)7/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t4-,5-/m0/s1
2 InChIKey InChI 1.03 XXVGIEKADYFHOF-WHFBIAKZSA-N
3 SMILES ACDLabs 12.01 O=P(O)(C(N)C)CC(C(=O)O)C
4 SMILES CACTVS 3.385 C[CH](N)[P](O)(=O)C[CH](C)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CC(CP(=O)(C(C)N)O)C(=O)O
6 Canonical SMILES CACTVS 3.385 C[C@@H](N)[P](O)(=O)C[C@H](C)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](CP(=O)([C@@H](C)N)O)C(=O)O