Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AHO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)/t6-/m0/s1
2 InChIKey InChI 1.03 LUZHSHCYVQASCO-LURJTMIESA-N
3 SMILES ACDLabs 10.04 O=C(N(O)CCCC(N)C(=O)O)C
4 SMILES CACTVS 3.341 CC(=O)N(O)CCC[CH](N)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)N(CCCC(C(=O)O)N)O
6 Canonical SMILES CACTVS 3.341 CC(=O)N(O)CCC[C@H](N)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N(CCC[C@@H](C(=O)O)N)O