Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 26P    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1
2 InChIKey InChI 1.03 UKCSFKLWNHUBDY-BYPYZUCNSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(=O)CCCC(N)C(=O)O
4 SMILES CACTVS 3.341 N[CH](CCCC(=O)C(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 C(CC(C(=O)O)N)CC(=O)C(=O)O
6 Canonical SMILES CACTVS 3.341 N[C@@H](CCCC(=O)C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C(C[C@@H](C(=O)O)N)CC(=O)C(=O)O