Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : F2U    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H10F2N2O5/c1-2-5-3-15(10(19)14-8(5)18)9-11(12,13)7(17)6(4-16)20-9/h1,3,6-7,9,16-17H,4H2,(H,14,18,19)/t6-,7-,9-/m1/s1
2 InChIKey InChI 1.03 JFVJRPYRLUHQTG-ZXFLCMHBSA-N
3 SMILES ACDLabs 12.01 O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2(F)F)CO
4 SMILES CACTVS 3.370 OC[CH]1O[CH](N2C=C(C#C)C(=O)NC2=O)C(F)(F)[CH]1O
5 SMILES OpenEye OEToolkits 1.7.6 C#CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F
6 Canonical SMILES CACTVS 3.370 OC[C@H]1O[C@@H](N2C=C(C#C)C(=O)NC2=O)C(F)(F)[C@@H]1O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C#CC1=CN(C(=O)NC1=O)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F