Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DFN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)/t15-/m0/s1
2 InChIKey InChI 1.03 RPGZQOOZHIEPJW-HNNXBMFYSA-N
3 SMILES ACDLabs 10.04 O=C4C(c1cccc(NCC(O)CO)c1)=C(c3c2cc(F)ccc2n(c3)C)C(=O)N4
4 SMILES CACTVS 3.341 Cn1cc(c2cc(F)ccc12)C3=C(C(=O)NC3=O)c4cccc(NC[CH](O)CO)c4
5 SMILES OpenEye OEToolkits 1.5.0 Cn1cc(c2c1ccc(c2)F)C3=C(C(=O)NC3=O)c4cccc(c4)NCC(CO)O
6 Canonical SMILES CACTVS 3.341 Cn1cc(c2cc(F)ccc12)C3=C(C(=O)NC3=O)c4cccc(NC[C@H](O)CO)c4
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1cc(c2c1ccc(c2)F)C3=C(C(=O)NC3=O)c4cccc(c4)NC[C@@H](CO)O