Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ST6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1
2 InChIKey InChI 1.03 FJGXEWVOOHZQDN-UHFFFAOYSA-O
3 SMILES ACDLabs 10.04 O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C[NH3+]
4 SMILES CACTVS 3.341 CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O
6 Canonical SMILES CACTVS 3.341 CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O