Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BDG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3-,4-,5-,6+/m1/s1
2 InChIKey InChI 1.03 SQTHUUHOUPJYLK-UKFBFLRUSA-N
3 SMILES ACDLabs 10.04 OC1C(O)C(OC(O)C1N)CN
4 SMILES CACTVS 3.341 NC[CH]1O[CH](O)[CH](N)[CH](O)[CH]1O
5 SMILES OpenEye OEToolkits 1.5.0 C(C1C(C(C(C(O1)O)N)O)O)N
6 Canonical SMILES CACTVS 3.341 NC[C@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)N