Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ICD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)
2 InChIKey InChI 1.03 YYUAYBYLJSNDCX-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(C2=C(O)c1c(cccc1)S(=O)(=O)N2C)Nc3noc(c3)C
4 SMILES CACTVS 3.370 CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3cc(C)on3
5 SMILES OpenEye OEToolkits 1.7.6 Cc1cc(no1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
6 Canonical SMILES CACTVS 3.370 CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3cc(C)on3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(no1)NC(=O)C2=C(c3ccccc3S(=O)(=O)[N@]2C)O