Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0UL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H9N5/c12-11-14-10-6-13-9(7-16(10)15-11)8-4-2-1-3-5-8/h1-7H,(H2,12,15)
2 InChIKey InChI 1.03 NKIXJKQWFAULJD-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1c(cn2nc(nc2c1)N)c3ccccc3
4 SMILES CACTVS 3.370 Nc1nn2cc(ncc2n1)c3ccccc3
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2cn3c(cn2)nc(n3)N
6 Canonical SMILES CACTVS 3.370 Nc1nn2cc(ncc2n1)c3ccccc3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2cn3c(cn2)nc(n3)N