Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WLX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)
2 InChIKey InChI 1.06 VYCKDIRCVDCQAE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Nc1cc2ccccc2cn1
4 SMILES CACTVS 3.385 Nc1cc2ccccc2cn1
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc2cnc(cc2c1)N
6 Canonical SMILES CACTVS 3.385 Nc1cc2ccccc2cn1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2cnc(cc2c1)N