Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0OM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
2 InChIKey InChI 1.03 KVYGGMBOZFWZBQ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(OCc1ccccc1)c2cccnc2
4 SMILES CACTVS 3.370 O=C(OCc1ccccc1)c2cccnc2
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)COC(=O)c2cccnc2
6 Canonical SMILES CACTVS 3.370 O=C(OCc1ccccc1)c2cccnc2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)COC(=O)c2cccnc2