Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : FLT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H12FNO7/c13-12(10(17)18,11(19)20)21-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)(H,17,18)(H,19,20)/t8-/m0/s1
2 InChIKey InChI 1.03 AXIAXCQZCZMCQW-QMMMGPOBSA-N
3 SMILES ACDLabs 10.04 FC(Oc1ccc(cc1)CC(C(=O)O)N)(C(=O)O)C(=O)O
4 SMILES CACTVS 3.341 N[CH](Cc1ccc(OC(F)(C(O)=O)C(O)=O)cc1)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(C(=O)O)N)OC(C(=O)O)(C(=O)O)F
6 Canonical SMILES CACTVS 3.341 N[C@@H](Cc1ccc(OC(F)(C(O)=O)C(O)=O)cc1)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C[C@@H](C(=O)O)N)OC(C(=O)O)(C(=O)O)F