Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NGT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1
2 InChIKey InChI 1.03 DRHXTSWSUAJOJZ-FMDGEEDCSA-N
3 SMILES ACDLabs 10.04 N1=C(SC2OC(C(O)C(O)C12)CO)C
4 SMILES CACTVS 3.341 CC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
5 SMILES OpenEye OEToolkits 1.5.0 CC1=NC2C(C(C(OC2S1)CO)O)O
6 Canonical SMILES CACTVS 3.341 CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O