Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QPJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H14O10P2/c6-2-1-5(15-17(11,12)13)4(7)3-14-16(8,9)10/h4-7H,1-3H2,(H2,8,9,10)(H2,11,12,13)/t4-,5+/m1/s1
2 InChIKey InChI 1.03 BUWHXMOYXFBKFR-UHNVWZDZSA-N
3 SMILES ACDLabs 12.01 P(O)(O)(OCC(O)C(CCO)OP(O)(O)=O)=O
4 SMILES CACTVS 3.385 OCC[CH](O[P](O)(O)=O)[CH](O)CO[P](O)(O)=O
5 SMILES OpenEye OEToolkits 2.0.7 C(CO)C(C(COP(=O)(O)O)O)OP(=O)(O)O
6 Canonical SMILES CACTVS 3.385 OCC[C@H](O[P](O)(O)=O)[C@H](O)CO[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C(CO)[C@@H]([C@@H](COP(=O)(O)O)O)OP(=O)(O)O