Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : I91    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H11NO7S/c18-12-5-10-11(6-13(12)25(23,24)17-7-14(19)20)16(22)9-4-2-1-3-8(9)15(10)21/h1-6,17-18H,7H2,(H,19,20)
2 InChIKey InChI 1.03 YKNJQQVUXNATBD-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O
4 SMILES CACTVS 3.385 OC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)NCC(=O)O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)NCC(=O)O)O