Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DU8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H16N8O5S/c14-10-7-11(17-4-16-10)21(13(19-7)27-2-1-6(22)23)12-9(25)8(24)5(26-12)3-18-20-15/h4-5,8-9,12,24-25H,1-3H2,(H,22,23)(H2,14,16,17)/t5-,8-,9-,12-/m1/s1
2 InChIKey InChI 1.03 HSUVCMYSEUNGIN-JJNLEZRASA-N
3 SMILES CACTVS 3.385 Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCCC(O)=O)nc12
4 SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(c(n2)SCCC(=O)O)C3C(C(C(O3)CN=[N+]=[N-])O)O)N
5 Canonical SMILES CACTVS 3.385 Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCCC(O)=O)nc12
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(c(n2)SCCC(=O)O)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=[N-])O)O)N