Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AK6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C24H25N7O2S/c1-14(2)22(16-7-6-15-5-4-8-34(32,33)21(15)9-16)30-24-17-10-19(29-23(17)26-13-27-24)18-12-28-31(3)20(18)11-25/h6-7,9-10,12-14,22H,4-5,8H2,1-3H3,(H2,26,27,29,30)/t22-/m0/s1
2 InChIKey InChI 1.06 MYYOPRUFWDINOB-QFIPXVFZSA-N
3 SMILES ACDLabs 12.01 N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
4 SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5CCC[S](=O)(=O)c5c4
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
6 Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5CCC[S](=O)(=O)c5c4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C