Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6S4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
2 InChIKey InChI 1.03 DMJXRYSGXCLCFP-LBPRGKRZSA-N
3 SMILES CACTVS 3.385 CC(C)(C)NC(=O)[CH]1Cc2ccccc2CN1
4 SMILES OpenEye OEToolkits 2.0.5 CC(C)(C)NC(=O)C1Cc2ccccc2CN1
5 Canonical SMILES CACTVS 3.385 CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1
6 Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1