Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 20N    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H14N2O2/c1-8(15)13-10-4-6-11(7-5-10)14-12(16)9-2-3-9/h4-7,9H,2-3H2,1H3,(H,13,15)(H,14,16)
2 InChIKey InChI 1.03 XJFJFROTOPBZCO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1ccc(NC(=O)C)cc1)C2CC2
4 SMILES CACTVS 3.385 CC(=O)Nc1ccc(NC(=O)C2CC2)cc1
5 SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1ccc(cc1)NC(=O)C2CC2
6 Canonical SMILES CACTVS 3.385 CC(=O)Nc1ccc(NC(=O)C2CC2)cc1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1ccc(cc1)NC(=O)C2CC2