Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : API    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+
2 InChIKey InChI 1.03 GMKMEZVLHJARHF-SYDPRGILSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(N)CCCC(C(=O)O)N
4 SMILES CACTVS 3.370 N[CH](CCC[CH](N)C(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.2 C(CC(C(=O)O)N)CC(C(=O)O)N
6 Canonical SMILES CACTVS 3.370 N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.2 C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N