Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WJ3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C9H4Cl2F6O2/c10-4-1-3(2-5(11)6(4)18)7(19,8(12,13)14)9(15,16)17/h1-2,18-19H
2 InChIKey InChI 1.06 GNDUHMGWXSDQOT-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc1cc(cc(Cl)c1O)C(O)(C(F)(F)F)C(F)(F)F
4 SMILES CACTVS 3.385 Oc1c(Cl)cc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
5 SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)O)Cl)C(C(F)(F)F)(C(F)(F)F)O
6 Canonical SMILES CACTVS 3.385 Oc1c(Cl)cc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)O)Cl)C(C(F)(F)F)(C(F)(F)F)O