Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3OQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H15F4NO3S/c1-17(24,18(20,21)22)14-3-5-15(6-4-14)27(25,26)16-7-2-12(11-23)10-13(16)8-9-19/h2-7,10,24H,8-9H2,1H3/t17-/m0/s1
2 InChIKey InChI 1.03 HRHAWLGWRWLWQL-KRWDZBQOSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c1ccc(cc1)C(O)(C)C(F)(F)F)c2ccc(C#N)cc2CCF
4 SMILES CACTVS 3.370 C[C](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F
5 SMILES OpenEye OEToolkits 1.7.6 CC(c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O
6 Canonical SMILES CACTVS 3.370 C[C@](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@](c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O