Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9K5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-2-8(4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
2 InChIKey InChI 1.03 OZYWTUCVPSLDJN-XNIJJKJLSA-N
3 SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](COC(=O)c4cccc(c4)[S](F)(=O)=O)[CH](O)[CH]3O
4 SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)S(=O)(=O)F)C(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
5 Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COC(=O)c4cccc(c4)[S](F)(=O)=O)[C@@H](O)[C@H]3O
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)S(=O)(=O)F)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O