Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : W4S    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H8N4/c1-11-3-2-5-6(8)9-4-10-7(5)11/h2-4H,1H3,(H2,8,9,10)
2 InChIKey InChI 1.03 KSOREMDAQHJJKY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Cn2ccc1c(ncnc12)N
4 SMILES CACTVS 3.385 Cn1ccc2c(N)ncnc12
5 SMILES OpenEye OEToolkits 2.0.7 Cn1ccc2c1ncnc2N
6 Canonical SMILES CACTVS 3.385 Cn1ccc2c(N)ncnc12
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1ccc2c1ncnc2N