Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0KG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H20NO5P/c16-14(15-11-6-2-1-3-7-11)10-20-12-8-4-5-9-13(12)21(17,18)19/h4-5,8-9,11H,1-3,6-7,10H2,(H,15,16)(H2,17,18,19)
2 InChIKey InChI 1.03 BDUNSMHXJWSVKK-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NC1CCCCC1)COc2ccccc2P(=O)(O)O
4 SMILES CACTVS 3.370 O[P](O)(=O)c1ccccc1OCC(=O)NC2CCCCC2
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCC(=O)NC2CCCCC2)P(=O)(O)O
6 Canonical SMILES CACTVS 3.370 O[P](O)(=O)c1ccccc1OCC(=O)NC2CCCCC2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCC(=O)NC2CCCCC2)P(=O)(O)O