Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : L9Z    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H15NO5/c9-3-8(14)2-4(7(12)13)1-5(10)6(8)11/h4-6,10-11,14H,1-3,9H2,(H,12,13)/t4-,5+,6-,8-/m0/s1
2 InChIKey InChI 1.03 YNLZKDMNCIPLRS-GCJQMDKQSA-N
3 SMILES CACTVS 3.385 NC[C]1(O)C[CH](C[CH](O)[CH]1O)C(O)=O
4 SMILES OpenEye OEToolkits 2.0.7 C1C(CC(C(C1O)O)(CN)O)C(=O)O
5 Canonical SMILES CACTVS 3.385 NC[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 C1[C@@H](C[C@@]([C@H]([C@@H]1O)O)(CN)O)C(=O)O