Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : W7O    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)5-4-7-2-1-3-8(6-7)12(18)19/h1-3,6H,4-5H2,(H,18,19)(H,20,21)(H2,15,16,17,22)
2 InChIKey InChI 1.03 NEPNOJKMVGCINS-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(C(=O)O)c2
4 SMILES CACTVS 3.370 OC(=O)C1=C(CCc2cccc(c2)C(O)=O)C(=O)NC(=O)N1
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(=O)O)CCC2=C(NC(=O)NC2=O)C(=O)O
6 Canonical SMILES CACTVS 3.370 OC(=O)C1=C(CCc2cccc(c2)C(O)=O)C(=O)NC(=O)N1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(=O)O)CCC2=C(NC(=O)NC2=O)C(=O)O