Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 58K    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m0/s1
2 InChIKey InChI 1.03 KSQNKZMAMGACTL-HNNXBMFYSA-N
3 SMILES ACDLabs 12.01 C2(N(C(Cc1ccccc1)C(=O)Nc3c2cccc3)C)=O
4 SMILES CACTVS 3.385 CN1[CH](Cc2ccccc2)C(=O)Nc3ccccc3C1=O
5 SMILES OpenEye OEToolkits 1.9.2 CN1C(C(=O)Nc2ccccc2C1=O)Cc3ccccc3
6 Canonical SMILES CACTVS 3.385 CN1[C@@H](Cc2ccccc2)C(=O)Nc3ccccc3C1=O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CN1[C@H](C(=O)Nc2ccccc2C1=O)Cc3ccccc3