Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1ANI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C22H25N7O2S/c1-5-23-21(31)16-9-14-19(27-16)24-10-25-20(14)29-18(11(2)3)13-6-7-15-17(8-13)32-22(28-15)26-12(4)30/h6-11,18H,5H2,1-4H3,(H,23,31)(H,26,28,30)(H2,24,25,27,29)/t18-/m0/s1
2 InChIKey InChI 1.06 AZJTVWHOYVAUON-SFHVURJKSA-N
3 SMILES ACDLabs 12.01 CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2nc(NC(C)=O)sc2c1)C(C)C
4 SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4nc(NC(C)=O)sc4c3)c2c1
5 SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)sc(n4)NC(=O)C)C(C)C
6 Canonical SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4nc(NC(C)=O)sc4c3)c2c1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)sc(n4)NC(=O)C)C(C)C