Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PA1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m1/s1
2 InChIKey InChI 1.03 MSWZFWKMSRAUBD-UKFBFLRUSA-N
3 SMILES ACDLabs 10.04 OC1C(O)C(OC(O)C1N)CO
4 SMILES CACTVS 3.341 N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
5 SMILES OpenEye OEToolkits 1.5.0 C(C1C(C(C(C(O1)O)N)O)O)O
6 Canonical SMILES CACTVS 3.341 N[C@H]1[C@@H](O)O[C@H](CO)[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)O