Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HI5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H23O9P/c1-3-5-10(12)18-7-9(20-11(13)6-4-2)8-19-21(14,15,16)17/h9,14-17H,3-8H2,1-2H3/t9-/m1/s1
2 InChIKey InChI 1.03 YBSWGBVCGAZBHG-SECBINFHSA-N
3 SMILES ACDLabs 10.04 O=C(OCC(OC(=O)CCC)COP(O)(O)(O)O)CCC
4 SMILES CACTVS 3.341 CCCC(=O)OC[CH](CO[P](O)(O)(O)O)OC(=O)CCC
5 SMILES OpenEye OEToolkits 1.5.0 CCCC(=O)OCC(COP(O)(O)(O)O)OC(=O)CCC
6 Canonical SMILES CACTVS 3.341 CCCC(=O)OC[C@H](CO[P](O)(O)(O)O)OC(=O)CCC
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC(=O)OC[C@H](COP(O)(O)(O)O)OC(=O)CCC