Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AML    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C18H20N4O3S/c1-11(2)16(22-18-13-5-6-19-17(13)20-10-21-18)12-3-4-14-15(9-12)26(23,24)8-7-25-14/h3-6,9-11,16H,7-8H2,1-2H3,(H2,19,20,21,22)/t16-/m0/s1
2 InChIKey InChI 1.06 CZXKHZZOXXFNSF-INIZCTEOSA-N
3 SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2[NH]ccc21)c1ccc2OCCS(=O)(=O)c2c1
4 SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4OCC[S](=O)(=O)c4c3
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCO2)Nc3c4cc[nH]c4ncn3
6 Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4OCC[S](=O)(=O)c4c3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCO2)Nc3c4cc[nH]c4ncn3