Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AK0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C17H16N8O2/c1-27-11-4-2-10(3-5-11)13(8-14-22-24-25-23-14)21-17(26)15-12-6-7-18-16(12)20-9-19-15/h2-7,9,13H,8H2,1H3,(H,21,26)(H,18,19,20)(H,22,23,24,25)/t13-/m1/s1
2 InChIKey InChI 1.06 DMABAHOUGOIDPW-CYBMUJFWSA-N
3 SMILES ACDLabs 12.01 COc1ccc(cc1)C(NC(=O)c1ncnc2[NH]ccc21)Cc1nnn[NH]1
4 SMILES CACTVS 3.385 COc1ccc(cc1)[CH](Cc2[nH]nnn2)NC(=O)c3ncnc4[nH]ccc34
5 SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C(Cc2[nH]nnn2)NC(=O)c3c4cc[nH]c4ncn3
6 Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@@H](Cc2[nH]nnn2)NC(=O)c3ncnc4[nH]ccc34
7 Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)[C@@H](Cc2[nH]nnn2)NC(=O)c3c4cc[nH]c4ncn3