Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : G16    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-,6-/m1/s1
2 InChIKey InChI 1.03 RWHOZGRAXYWRNX-VFUOTHLCSA-M
3 SMILES ACDLabs 10.04 O=P([O-])(OC1OC(C(O)C(O)C1O)COP(=O)(O)O)O
4 SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O[P](O)([O-])=O)[CH]1O
5 SMILES OpenEye OEToolkits 1.5.0 C(C1C(C(C(C(O1)OP(=O)(O)[O-])O)O)O)OP(=O)(O)O
6 Canonical SMILES CACTVS 3.341 O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H](O[P](O)([O-])=O)[C@@H]1O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[P@](=O)(O)[O-])O)O)O)OP(=O)(O)O