Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 194    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)
2 InChIKey InChI 1.03 NAQUAVBNIYTIIS-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 [O-][N+](=O)c1cccc(c1)C(=O)Nc3ccccc3Oc2ccc(C(=O)O)c(C(=O)O)c2
4 SMILES CACTVS 3.341 OC(=O)c1ccc(Oc2ccccc2NC(=O)c3cccc(c3)[N+]([O-])=O)cc1C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)NC(=O)c2cccc(c2)[N+](=O)[O-])Oc3ccc(c(c3)C(=O)O)C(=O)O
6 Canonical SMILES CACTVS 3.341 OC(=O)c1ccc(Oc2ccccc2NC(=O)c3cccc(c3)[N+]([O-])=O)cc1C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)NC(=O)c2cccc(c2)[N+](=O)[O-])Oc3ccc(c(c3)C(=O)O)C(=O)O