Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : YSO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H6N4/c9-4-5-2-1-3-6-7(5)8(10)12-11-6/h1-3H,(H3,10,11,12)
2 InChIKey InChI 1.03 KVXRKRURRSOVSJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N#Cc1cccc2c1c(nn2)N
4 SMILES CACTVS 3.385 Nc1n[nH]c2cccc(C#N)c12
5 SMILES OpenEye OEToolkits 1.9.2 c1cc(c2c(c1)[nH]nc2N)C#N
6 Canonical SMILES CACTVS 3.385 Nc1n[nH]c2cccc(C#N)c12
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c2c(c1)[nH]nc2N)C#N