Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AOR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
2 InChIKey InChI 1.03 JRLGPAXAGHMNOL-LURJTMIESA-N
3 SMILES ACDLabs 10.04 O=C(NC(C(=O)O)CCCN)C
4 SMILES CACTVS 3.341 CC(=O)N[CH](CCCN)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(CCCN)C(=O)O
6 Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H](CCCN)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H](CCCN)C(=O)O