Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MG7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
2 InChIKey InChI 1.03 OGHAROSJZRTIOK-KQYNXXCUSA-O
3 SMILES ACDLabs 10.04 O=C1c2[n+](cn(c2N=C(N)N1)C3OC(C(O)C3O)CO)C
4 SMILES CACTVS 3.341 C[n+]1cn([CH]2O[CH](CO)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13
5 SMILES OpenEye OEToolkits 1.5.0 C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CO)O)O
6 Canonical SMILES CACTVS 3.341 C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O