Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GG1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
2 InChIKey InChI 1.03 FLTYDFYSVZBKOB-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(O)c1ccc(cc1)CN4C(=O)c3c(ccc(C#CCc2ccccc2)c3)N(C4=O)C
4 SMILES CACTVS 3.341 CN1C(=O)N(Cc2ccc(cc2)C(O)=O)C(=O)c3cc(ccc13)C#CCc4ccccc4
5 SMILES OpenEye OEToolkits 1.5.0 CN1c2ccc(cc2C(=O)N(C1=O)Cc3ccc(cc3)C(=O)O)C#CCc4ccccc4
6 Canonical SMILES CACTVS 3.341 CN1C(=O)N(Cc2ccc(cc2)C(O)=O)C(=O)c3cc(ccc13)C#CCc4ccccc4
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CN1c2ccc(cc2C(=O)N(C1=O)Cc3ccc(cc3)C(=O)O)C#CCc4ccccc4