Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 26A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1
2 InChIKey InChI 1.03 WVGPGNPCZPYCLK-WOUKDFQISA-N
3 SMILES ACDLabs 10.04 n2c1c(ncnc1N(C)C)n(c2)C3OC(C(O)C3O)CO
4 SMILES CACTVS 3.341 CN(C)c1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
5 SMILES OpenEye OEToolkits 1.5.0 CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O
6 Canonical SMILES CACTVS 3.341 CN(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O