Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7D7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(2-17)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,10-/m1/s1
2 InChIKey InChI 1.03 LMJVXGOFWKVXAW-OXOINMOOSA-N
3 SMILES ACDLabs 12.01 O1C(C(C1CO)CO)n2c3c(nc2)c(N)ncn3
4 SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]3CO
5 SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)C3C(C(O3)CO)CO)N
6 Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]3CO
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](O3)CO)CO)N