Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PGM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21-/m0/s1
2 InChIKey InChI 1.03 BVJSKAUUFXBDOB-SFTDATJTSA-M
3 SMILES ACDLabs 10.04 O=C(OCC(O)COP([O-])(=O)OCC(O)CO)CCCCCCCCCCCCCCC
4 SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P]([O-])(=O)OC[CH](O)CO
5 SMILES OpenEye OEToolkits 1.7.5 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(CO)O)O
6 Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P]([O-])(=O)OC[C@@H](O)CO
7 Canonical SMILES OpenEye OEToolkits 1.7.5 CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@H](CO)O)O