Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : FPM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1
2 InChIKey InChI 1.03 HGGAKXAHAYOLDJ-FHZUQPTBSA-N
3 SMILES ACDLabs 10.04 O=C2N1C(=C(SC1C2C(O)C)C3OCCC3)C(=O)O
4 SMILES CACTVS 3.341 C[CH](O)[CH]1[CH]2SC(=C(N2C1=O)C(O)=O)[CH]3CCCO3
5 SMILES OpenEye OEToolkits 1.5.0 CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)O)O
6 Canonical SMILES CACTVS 3.341 C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(O)=O)[C@H]3CCCO3
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)[C@H]3CCCO3)C(=O)O)O