Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AMK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C21H25N5O4S/c1-4-22-21(27)15-10-14-19(25-15)23-11-24-20(14)26-18(12(2)3)13-5-6-16-17(9-13)31(28,29)8-7-30-16/h5-6,9-12,18H,4,7-8H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t18-/m1/s1
2 InChIKey InChI 1.06 DVKLXYXMGYYPLI-GOSISDBHSA-N
3 SMILES ACDLabs 12.01 CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2OCCS(=O)(=O)c2c1)C(C)C
4 SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4OCC[S](=O)(=O)c4c3)c2c1
5 SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)(=O)CCO4)C(C)C
6 Canonical SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4OCC[S](=O)(=O)c4c3)c2c1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)S(=O)(=O)CCO4)C(C)C