Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 16Z    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-4-6-10(17-3)7-5-9/h4-8,11-13,15-16H,1-3H3/t8-,11-,12+,13-/m0/s1
2 InChIKey InChI 1.03 GJZNAEFHIYPPEM-KNDHEWATSA-N
3 SMILES ACDLabs 12.01 OC2C(c1ccc(OC)cc1)N(C)C(C)C2O
4 SMILES CACTVS 3.370 COc1ccc(cc1)[CH]2[CH](O)[CH](O)[CH](C)N2C
5 SMILES OpenEye OEToolkits 1.7.6 CC1C(C(C(N1C)c2ccc(cc2)OC)O)O
6 Canonical SMILES CACTVS 3.370 COc1ccc(cc1)[C@H]2[C@H](O)[C@H](O)[C@H](C)N2C
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1[C@H]([C@H]([C@@H](N1C)c2ccc(cc2)OC)O)O