Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : IP8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)
2 InChIKey InChI 1.03 QMZRXYCCCYYMHF-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=P(OCCC(=C)\C)(O)O
4 SMILES CACTVS 3.370 CC(=C)CCO[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CC(=C)CCOP(=O)(O)O
6 Canonical SMILES CACTVS 3.370 CC(=C)CCO[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=C)CCOP(=O)(O)O