Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ES1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)
2 InChIKey InChI 1.03 PMZDQRJGMBOQBF-UHFFFAOYSA-N
3 SMILES CACTVS 3.352 Oc1ccnc2ccccc12
4 SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)c(ccn2)O
5 Canonical SMILES CACTVS 3.352 Oc1ccnc2ccccc12
6 Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)c(ccn2)O