Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OX6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H19N3O3/c1-7(2)8(9-14-12-6-16-9)13-10(15)17-11(3,4)5/h6-8H,1-5H3,(H,13,15)/t8-/m1/s1
2 InChIKey InChI 1.03 PARUDDGQWSBIIO-MRVPVSSYSA-N
3 SMILES ACDLabs 10.04 O=C(OC(C)(C)C)NC(c1nnco1)C(C)C
4 SMILES CACTVS 3.341 CC(C)[CH](NC(=O)OC(C)(C)C)c1ocnn1
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)C(c1nnco1)NC(=O)OC(C)(C)C
6 Canonical SMILES CACTVS 3.341 CC(C)[C@@H](NC(=O)OC(C)(C)C)c1ocnn1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@H](c1nnco1)NC(=O)OC(C)(C)C