Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AMP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C21H26N6O3S/c1-4-22-21(28)16-10-15-19(26-16)23-11-24-20(15)27-18(12(2)3)14-6-5-13-7-8-25-31(29,30)17(13)9-14/h5-6,9-12,18,25H,4,7-8H2,1-3H3,(H,22,28)(H2,23,24,26,27)/t18-/m0/s1
2 InChIKey InChI 1.06 YEZOZCAEAOEUES-SFHVURJKSA-N
3 SMILES ACDLabs 12.01 CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCNS(=O)(=O)c2c1)C(C)C
4 SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4CCN[S](=O)(=O)c4c3)c2c1
5 SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)(=O)NCC4)C(C)C
6 Canonical SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCN[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)NCC4)C(C)C