Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1KA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C4H8O3/c5-1-3-7-4-2-6/h1,6H,2-4H2
2 InChIKey InChI 1.03 DSGGHBUAHUMMHN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=CCOCCO
4 SMILES CACTVS 3.370 OCCOCC=O
5 SMILES OpenEye OEToolkits 1.7.6 C(COCC=O)O
6 Canonical SMILES CACTVS 3.370 OCCOCC=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C(COCC=O)O