Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0FT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H17N5O6/c1-6-2-17(13(23)14-11(6)22)3-7-4-18(16-15-7)12-10(21)9(20)8(5-19)24-12/h2,4,8-10,12,19-21H,3,5H2,1H3,(H,14,22,23)/t8-,9-,10+,12+/m0/s1
2 InChIKey InChI 1.03 FVDUYFCPFLONHE-UXCLJVHYSA-N
3 SMILES ACDLabs 12.01 O=C1C(=CN(C(=O)N1)Cc2nnn(c2)C3OC(C(O)C3O)CO)C
4 SMILES CACTVS 3.370 CC1=CN(Cc2cn(nn2)[CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)NC1=O
5 SMILES OpenEye OEToolkits 1.7.6 CC1=CN(C(=O)NC1=O)Cc2cn(nn2)C3C(C(C(O3)CO)O)O
6 Canonical SMILES CACTVS 3.370 CC1=CN(Cc2cn(nn2)[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C(=O)NC1=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CN(C(=O)NC1=O)Cc2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O