Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2UW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H13ClF3N3O3S2/c1-16(25,17(19,20)21)9-6-11(18)15(24-7-9)12-3-5-14(28-12)29(26,27)10-2-4-13(22)23-8-10/h2-8,25H,1H3,(H2,22,23)/t16-/m0/s1
2 InChIKey InChI 1.03 KMKJDWRQGUEOJR-INIZCTEOSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c2sc(c1ncc(cc1Cl)C(O)(C)C(F)(F)F)cc2)c3ccc(nc3)N
4 SMILES CACTVS 3.385 C[C](O)(c1cnc(c(Cl)c1)c2sc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
5 SMILES OpenEye OEToolkits 1.7.6 CC(c1cc(c(nc1)c2ccc(s2)S(=O)(=O)c3ccc(nc3)N)Cl)(C(F)(F)F)O
6 Canonical SMILES CACTVS 3.385 C[C@](O)(c1cnc(c(Cl)c1)c2sc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@](c1cc(c(nc1)c2ccc(s2)S(=O)(=O)c3ccc(nc3)N)Cl)(C(F)(F)F)O