Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1KN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H17NO3/c1-7-11(14)12(15)10(13-7)8-3-5-9(16-2)6-4-8/h3-7,10-15H,1-2H3/t7-,10-,11+,12-/m0/s1
2 InChIKey InChI 1.03 RMKWLQBEDHKISQ-VKZDFBPFSA-N
3 SMILES ACDLabs 12.01 OC2C(c1ccc(OC)cc1)NC(C)C2O
4 SMILES CACTVS 3.370 COc1ccc(cc1)[CH]2N[CH](C)[CH](O)[CH]2O
5 SMILES OpenEye OEToolkits 1.7.6 CC1C(C(C(N1)c2ccc(cc2)OC)O)O
6 Canonical SMILES CACTVS 3.370 COc1ccc(cc1)[C@@H]2N[C@@H](C)[C@@H](O)[C@H]2O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1[C@H]([C@H]([C@@H](N1)c2ccc(cc2)OC)O)O