Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AN0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C19H21BrN4O2S/c1-11(2)17(24-19-14-9-16(20)23-18(14)21-10-22-19)13-6-5-12-4-3-7-27(25,26)15(12)8-13/h5-6,8-11,17H,3-4,7H2,1-2H3,(H2,21,22,23,24)/t17-/m1/s1
2 InChIKey InChI 1.06 VAONVVNMXRCJSV-QGZVFWFLSA-N
3 SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2[NH]c(Br)cc21)c1ccc2CCCS(=O)(=O)c2c1
4 SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(Br)cc12)c3ccc4CCC[S](=O)(=O)c4c3
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)Br
6 Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(Br)cc12)c3ccc4CCC[S](=O)(=O)c4c3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)Br