Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ZZY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H10N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)
2 InChIKey InChI 1.03 USLOIFPDNUDIEG-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 [O-][N+](=O)c1ccccc1S(=O)(=O)n3c2cc(cnc2cc3)C(=O)N
4 SMILES CACTVS 3.352 NC(=O)c1cnc2ccn(c2c1)[S](=O)(=O)c3ccccc3[N+]([O-])=O
5 SMILES OpenEye OEToolkits 1.6.1 c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)n2ccc3c2cc(cn3)C(=O)N
6 Canonical SMILES CACTVS 3.352 NC(=O)c1cnc2ccn(c2c1)[S](=O)(=O)c3ccccc3[N+]([O-])=O
7 Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)n2ccc3c2cc(cn3)C(=O)N