Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : P6F    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1
2 InChIKey InChI 1.03 XPYBSIWDXQFNMH-UYFOZJQFSA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)OCC(=O)C(O)C(O)C(O)COP(=O)(O)O
4 SMILES CACTVS 3.341 O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O
6 Canonical SMILES CACTVS 3.341 O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)C(=O)CO[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O