Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6EX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3
2 InChIKey InChI 1.03 VIHYIVKEECZGOU-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CC(n1cncc1)=O
4 SMILES CACTVS 3.385 CC(=O)n1ccnc1
5 SMILES OpenEye OEToolkits 2.0.4 CC(=O)n1ccnc1
6 Canonical SMILES CACTVS 3.385 CC(=O)n1ccnc1
7 Canonical SMILES OpenEye OEToolkits 2.0.4 CC(=O)n1ccnc1