Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 212    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
2 InChIKey InChI 1.03 OGSPWJRAVKPPFI-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)C(O)(CCCN)P(=O)(O)O
4 SMILES CACTVS 3.341 NCCCC(O)([P](O)(O)=O)[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN
6 Canonical SMILES CACTVS 3.341 NCCCC(O)([P](O)(O)=O)[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN