Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OWA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H13NO3/c1-9-5-6(3-7(9)10)4-8(11)12-2/h6H,3-5H2,1-2H3/t6-/m1/s1
2 InChIKey InChI 1.03 CYBLSPQZUAXOJS-ZCFIWIBFSA-N
3 SMILES ACDLabs 12.01 C1(N(C)CC(CC(OC)=O)C1)=O
4 SMILES CACTVS 3.385 COC(=O)C[CH]1CN(C)C(=O)C1
5 SMILES OpenEye OEToolkits 2.0.7 CN1CC(CC1=O)CC(=O)OC
6 Canonical SMILES CACTVS 3.385 COC(=O)C[C@@H]1CN(C)C(=O)C1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C[C@H](CC1=O)CC(=O)OC