Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 59Y    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H13NO2/c22-20(23)18-12-11-14-7-4-10-17(19(14)21-18)16-9-3-6-13-5-1-2-8-15(13)16/h1-12H,(H,22,23)
2 InChIKey InChI 1.03 QMAYJELNBDAEMC-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1(cccc2ccc(nc12)C(=O)O)c4c3c(cccc3)ccc4
4 SMILES CACTVS 3.385 OC(=O)c1ccc2cccc(c3cccc4ccccc34)c2n1
5 SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)cccc2c3cccc4c3nc(cc4)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)c1ccc2cccc(c3cccc4ccccc34)c2n1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)cccc2c3cccc4c3nc(cc4)C(=O)O