Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : O3A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H16N2O/c1-14(11-5-3-2-4-6-11)12(15)10-7-8-13-9-10/h2-6,10,13H,7-9H2,1H3/t10-/m0/s1
2 InChIKey InChI 1.03 VZIWWLIHHFDZEO-JTQLQIEISA-N
3 SMILES ACDLabs 12.01 N(C(C1CCNC1)=O)(c2ccccc2)C
4 SMILES CACTVS 3.385 CN(C(=O)[CH]1CCNC1)c2ccccc2
5 SMILES OpenEye OEToolkits 2.0.6 CN(c1ccccc1)C(=O)C2CCNC2
6 Canonical SMILES CACTVS 3.385 CN(C(=O)[C@H]1CCNC1)c2ccccc2
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CN(c1ccccc1)C(=O)[C@H]2CCNC2