Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NIY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1
2 InChIKey InChI 1.03 FBTSQILOGYXGMD-LURJTMIESA-N
3 SMILES ACDLabs 10.04 O=[N+]([O-])c1cc(ccc1O)CC(C(=O)O)N
4 SMILES CACTVS 3.341 N[CH](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1CC(C(=O)O)N)[N+](=O)[O-])O
6 Canonical SMILES CACTVS 3.341 N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C[C@@H](C(=O)O)N)[N+](=O)[O-])O