Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PS1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H50NO10P/c1-3-5-7-9-11-13-15-17-24(28)34-19-22(20-35-38(32,33)36-21-23(27)26(30)31)37-25(29)18-16-14-12-10-8-6-4-2/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/p-1/t22-,23+/m1/s1
2 InChIKey InChI 1.03 LRIPXDCMGANCAE-PKTZIBPZSA-M
3 SMILES ACDLabs 10.04 O=C(OCC(OC(=O)CCCCCCCCC)COP([O-])(=O)OCC(N)C(=O)O)CCCCCCCCC
4 SMILES CACTVS 3.341 CCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCCC
5 SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)O)N)OC(=O)CCCCCCCCC
6 Canonical SMILES CACTVS 3.341 CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCC
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC