Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H3M    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,4,6H,1H3/t4-/m1/s1
2 InChIKey InChI 1.03 HQIZYPQNJWENRT-SCSAIBSYSA-N
3 SMILES ACDLabs 12.01 O=C1OC(O)C=C1C
4 SMILES CACTVS 3.370 CC1=C[CH](O)OC1=O
5 SMILES OpenEye OEToolkits 1.7.6 CC1=CC(OC1=O)O
6 Canonical SMILES CACTVS 3.370 CC1=C[C@H](O)OC1=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C[C@@H](OC1=O)O