Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MB3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
2 InChIKey InChI 1.03 SECXISVLQFMRJM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C1N(C)CCC1
4 SMILES CACTVS 3.370 CN1CCCC1=O
5 SMILES OpenEye OEToolkits 1.7.0 CN1CCCC1=O
6 Canonical SMILES CACTVS 3.370 CN1CCCC1=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CN1CCCC1=O