Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1L7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H13N3O/c17-11-15(10-13-6-8-18-9-7-13)16(20)19-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)/b15-10+
2 InChIKey InChI 1.03 JGNYTGFSGUFNSH-XNTDXEJSSA-N
3 SMILES ACDLabs 12.01 N#C/C(C(=O)NCc1ccccc1)=C\c2ccncc2
4 SMILES CACTVS 3.370 O=C(NCc1ccccc1)C(=Cc2ccncc2)C#N
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNC(=O)C(=Cc2ccncc2)C#N
6 Canonical SMILES CACTVS 3.370 O=C(NCc1ccccc1)/C(=C/c2ccncc2)C#N
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNC(=O)/C(=C/c2ccncc2)/C#N