Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OEN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H20N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-10,12-13,20H,3-4H2,1-2H3,(H-,21,22,23,24)/p+1/t7-,8-,10-,12+,13+/m1/s1
2 InChIKey InChI 1.03 FWQUIKBOZBJCAG-PAMYDDKSSA-O
3 SMILES CACTVS 3.385 C[CH](O)[CH](C(O)=O)C1=N[CH]([CH](S[CH]2Cn3cnc[n+]3C2)[CH]1C)C(O)=O
4 SMILES OpenEye OEToolkits 2.0.7 CC1C(C(N=C1C(C(C)O)C(=O)O)C(=O)O)SC2Cn3cnc[n+]3C2
5 Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@@H](C(O)=O)C1=N[C@@H]([C@@H](S[C@H]2Cn3cnc[n+]3C2)[C@@H]1C)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1C(C(N=C1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2Cn3cnc[n+]3C2