Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LW6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H
2 InChIKey InChI 1.06 JFDDFGLNZWNJTK-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=Cc1cccc2[NH]ccc12
4 SMILES CACTVS 3.385 O=Cc1cccc2[nH]ccc12
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(c2cc[nH]c2c1)C=O
6 Canonical SMILES CACTVS 3.385 O=Cc1cccc2[nH]ccc12
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c2cc[nH]c2c1)C=O