Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CKB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H16N2O7/c1-4-2-13(11(19)12-9(4)18)10-8(17)7(16)6(15)5(3-14)20-10/h2,5-8,10,14-17H,3H2,1H3,(H,12,18,19)/t5-,6-,7+,8-,10-/m1/s1
2 InChIKey InChI 1.03 RMXUFBPORJBBEZ-HPFNVAMJSA-N
3 SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1C)C2OC(C(O)C(O)C2O)CO
4 SMILES CACTVS 3.341 CC1=CN([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)NC1=O
5 SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O
6 Canonical SMILES CACTVS 3.341 CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O