Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GBL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2
2 InChIKey InChI 1.03 YEJRWHAVMIAJKC-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C1OCCC1
4 SMILES CACTVS 3.341 O=C1CCCO1
5 SMILES OpenEye OEToolkits 1.5.0 C1CC(=O)OC1
6 Canonical SMILES CACTVS 3.341 O=C1CCCO1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C1CC(=O)OC1