Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OZS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H17F3N4O8/c19-18(20,21)12-6-24(7-23-12)17-15(29)14(28)11(33-17)2-1-3-22-16(30)9-4-8(25(31)32)5-10(26)13(9)27/h1-2,4-7,11,14-15,17,26-29H,3H2,(H,22,30)/b2-1+/t11-,14-,15-,17-/m1/s1
2 InChIKey InChI 1.03 VZQNYKXXPHSQLJ-LWULHLCXSA-N
3 SMILES ACDLabs 12.01 [O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C3OC(n2cnc(c2)C(F)(F)F)C(O)C3O
4 SMILES CACTVS 3.370 O[CH]1[CH](O)[CH](O[CH]1C=CCNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)n3cnc(c3)C(F)(F)F
5 SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c(c1C(=O)NCC=CC2C(C(C(O2)n3cc(nc3)C(F)(F)F)O)O)O)O)[N+](=O)[O-]
6 Canonical SMILES CACTVS 3.370 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1\C=C\CNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)n3cnc(c3)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c(c1C(=O)NC/C=C/[C@@H]2[C@H]([C@H]([C@@H](O2)n3cc(nc3)C(F)(F)F)O)O)O)O)[N+](=O)[O-]