Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4KA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H6N4/c1-3-5-4(8-7-3)2-6-9-5/h2H,1H3,(H,6,9)(H,7,8)
2 InChIKey InChI 1.03 KRAKREBEXWCQMF-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1ncc2c1c(nn2)C
4 SMILES CACTVS 3.370 Cc1n[nH]c2c[nH]nc12
5 SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(c[nH]n2)[nH]n1
6 Canonical SMILES CACTVS 3.370 Cc1n[nH]c2c[nH]nc12
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(c[nH]n2)[nH]n1