Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1SH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)
2 InChIKey InChI 1.03 HZDCAHRLLXEQFY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=P(OCCNC)(O)O
4 SMILES CACTVS 3.370 CNCCO[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CNCCOP(=O)(O)O
6 Canonical SMILES CACTVS 3.370 CNCCO[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CNCCOP(=O)(O)O