Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3MB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)
2 InChIKey InChI 1.03 VKPLPDIMEREJJF-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(c1cc(OC)ccc1)N
4 SMILES CACTVS 3.341 COc1cccc(c1)C(N)=O
5 SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1)C(=O)N
6 Canonical SMILES CACTVS 3.341 COc1cccc(c1)C(N)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1)C(=O)N