Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AHD    

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)/p-4
2 InChIKey InChI 1.03 OGSPWJRAVKPPFI-UHFFFAOYSA-J
3 SMILES ACDLabs 12.01 [O-]P([O-])(=O)C(O)(CCCN)P(=O)([O-])[O-]
4 SMILES CACTVS 3.370 NCCCC(O)([P]([O-])([O-])=O)[P]([O-])([O-])=O
5 SMILES OpenEye OEToolkits 1.7.2 C(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])CN
6 Canonical SMILES CACTVS 3.370 NCCCC(O)([P]([O-])([O-])=O)[P]([O-])([O-])=O
7 Canonical SMILES OpenEye OEToolkits 1.7.2 C(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])CN