Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1QP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H10N2O2/c1-2-14-10(13)8-7-11-12-6-4-3-5-9(8)12/h3-7H,2H2,1H3
2 InChIKey InChI 1.03 IDHMFSBXNNIWCT-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(OCC)c1c2ccccn2nc1
4 SMILES CACTVS 3.370 CCOC(=O)c1cnn2ccccc12
5 SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1cnn2c1cccc2
6 Canonical SMILES CACTVS 3.370 CCOC(=O)c1cnn2ccccc12
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1cnn2c1cccc2