Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : W6P    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
2 InChIKey InChI 1.03 JYGFTBXVXVMTGB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 C2(=O)Cc1c(cccc1)N2
4 SMILES CACTVS 3.385 O=C1Cc2ccccc2N1
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CC(=O)N2
6 Canonical SMILES CACTVS 3.385 O=C1Cc2ccccc2N1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CC(=O)N2