Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QNT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H15NO4S/c1-5-3-8(6(2)10(14)9(5)13)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1
2 InChIKey InChI 1.03 UEMGXFDZIILASV-ZETCQYMHSA-N
3 SMILES CACTVS 3.385 Cc1cc(SC[CH](N)C(O)=O)c(C)c(O)c1O
4 SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1O)O)C)SCC(C(=O)O)N
5 Canonical SMILES CACTVS 3.385 Cc1cc(SC[C@H](N)C(O)=O)c(C)c(O)c1O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1O)O)C)SC[C@@H](C(=O)O)N