Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 91L    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H9NO5/c16-12-8(15(20)21)5-9(17)10-11(12)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2,(H,20,21)
2 InChIKey InChI 1.03 MQFPVUCMBCTZAD-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1(cc(c3c(c1N)C(c2c(cccc2)C3=O)=O)O)C(O)=O
4 SMILES CACTVS 3.385 Nc1c(cc(O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)C(=O)O)O
6 Canonical SMILES CACTVS 3.385 Nc1c(cc(O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)C(=O)O)O