Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MFB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7-/m0/s1
2 InChIKey InChI 1.03 OHWCAVRRXKJCRB-XUVCUMPTSA-N
3 SMILES ACDLabs 10.04 OC1C(O)C(O)C(OC1OC)C
4 SMILES CACTVS 3.341 CO[CH]1O[CH](C)[CH](O)[CH](O)[CH]1O
5 SMILES OpenEye OEToolkits 1.5.0 CC1C(C(C(C(O1)OC)O)O)O
6 Canonical SMILES CACTVS 3.341 CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](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)OC)O)O)O