Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : D09    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H16N4O2/c1-9(11-5-3-4-6-12(11)21-2)7-10-8-22-15-13(10)14(17)19-16(18)20-15/h3-8H,1-2H3,(H4,17,18,19,20)/b9-7+
2 InChIKey InChI 1.03 JXICVPBZQSPDOK-VQHVLOKHSA-N
3 SMILES ACDLabs 12.01 n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)C)N
4 SMILES CACTVS 3.370 COc1ccccc1C(C)=Cc2coc3nc(N)nc(N)c23
5 SMILES OpenEye OEToolkits 1.7.0 CC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
6 Canonical SMILES CACTVS 3.370 COc1ccccc1\C(C)=C\c2coc3nc(N)nc(N)c23
7 Canonical SMILES OpenEye OEToolkits 1.7.0 C/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC