Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SKD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1
2 InChIKey InChI 1.03 NCMJSVDTRDLWJE-YRMXFSIDSA-N
3 SMILES ACDLabs 10.04 O=C(NC1C(O)CC2(OC1C(O2)C(O)CO)C(=O)O)C
4 SMILES CACTVS 3.341 CC(=O)N[CH]1[CH](O)C[C]2(O[CH]([CH](O)CO)[CH]1O2)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(CC2(OC1C(O2)C(CO)O)C(=O)O)O
6 Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H]1[C@@H](O)C[C@]2(O[C@H]([C@H](O)CO)[C@@H]1O2)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H]1[C@H](C[C@@]2(O[C@H]1[C@H](O2)[C@@H](CO)O)C(=O)O)O