Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : T4X    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C14H9F3O4/c15-14(16,17)21-12-3-1-8(2-4-12)9-5-10(13(19)20)7-11(18)6-9/h1-7,18H,(H,19,20)
2 InChIKey InChI 1.06 GTYQGKSQYCEYBH-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 OC(=O)c1cc(O)cc(c1)c2ccc(OC(F)(F)F)cc2
4 SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc(cc(c2)O)C(=O)O)OC(F)(F)F
5 Canonical SMILES CACTVS 3.385 OC(=O)c1cc(O)cc(c1)c2ccc(OC(F)(F)F)cc2
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc(cc(c2)O)C(=O)O)OC(F)(F)F