Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1UQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H14NO5PS/c1-11(13)9(12)7-18-10(17(14,15)16)8-5-3-2-4-6-8/h2-6,10,13H,7H2,1H3,(H2,14,15,16)/t10-/m0/s1
2 InChIKey InChI 1.03 IWQBQVIYTMIQRL-JTQLQIEISA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)C(SCC(=O)N(O)C)c1ccccc1
4 SMILES CACTVS 3.370 CN(O)C(=O)CS[CH](c1ccccc1)[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CN(C(=O)CSC(c1ccccc1)P(=O)(O)O)O
6 Canonical SMILES CACTVS 3.370 CN(O)C(=O)CS[C@@H](c1ccccc1)[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C(=O)CS[C@@H](c1ccccc1)P(=O)(O)O)O