Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NPF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1
2 InChIKey InChI 1.03 SWRPIVXPHLYETN-BVWHHUJWSA-N
3 SMILES ACDLabs 10.04 [O-][N+](=O)c2c(OC1OC(C(O)C(O)C1O)C)cccc2
4 SMILES CACTVS 3.341 C[CH]1O[CH](Oc2ccccc2[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
5 SMILES OpenEye OEToolkits 1.5.0 CC1C(C(C(C(O1)Oc2ccccc2[N+](=O)[O-])O)O)O
6 Canonical SMILES CACTVS 3.341 C[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[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)Oc2ccccc2[N+](=O)[O-])O)O)O