Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H54    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H14N2O/c1-11-4-2-5-12(8-11)9-14(17)16-13-6-3-7-15-10-13/h2-8,10H,9H2,1H3,(H,16,17)
2 InChIKey InChI 1.03 AHPALPGTXJXWGY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N(C(Cc1cccc(C)c1)=O)c2cccnc2
4 SMILES CACTVS 3.385 Cc1cccc(CC(=O)Nc2cccnc2)c1
5 SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1)CC(=O)Nc2cccnc2
6 Canonical SMILES CACTVS 3.385 Cc1cccc(CC(=O)Nc2cccnc2)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1)CC(=O)Nc2cccnc2