Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7L9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H9NO6/c16-12(17)8-3-1-2-7(4-8)9-5-11(14(20)21)15-6-10(9)13(18)19/h1-6H,(H,16,17)(H,18,19)(H,20,21)
2 InChIKey InChI 1.03 NBVHLJGGHJLTGM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)c1cccc(c1)c2c(cnc(c2)C(O)=O)C(=O)O
4 SMILES CACTVS 3.385 OC(=O)c1cccc(c1)c2cc(ncc2C(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)O)c2cc(ncc2C(=O)O)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(c1)c2cc(ncc2C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)O)c2cc(ncc2C(=O)O)C(=O)O