Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PRI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H9NO/c7-4-5-2-1-3-6-5/h4-6H,1-3H2/t5-/m0/s1
2 InChIKey InChI 1.03 JIDDDPVQQUHACU-YFKPBYRVSA-N
3 SMILES ACDLabs 10.04 O=CC1NCCC1
4 SMILES CACTVS 3.341 O=C[CH]1CCCN1
5 SMILES OpenEye OEToolkits 1.5.0 C1CC(NC1)C=O
6 Canonical SMILES CACTVS 3.341 O=C[C@@H]1CCCN1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C1C[C@H](NC1)C=O