Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 80V    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H22FNO6S/c1-23(2)13-14-25(21(26)11-12-22(27)28)20-10-7-17(15-19(20)23)4-3-16-5-8-18(9-6-16)31-32(24,29)30/h5-10,15H,11-14H2,1-2H3,(H,27,28)
2 InChIKey InChI 1.03 OJLXEIKKMUTWLF-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FS(=O)(=O)Oc1ccc(cc1)C#Cc1ccc2c(c1)C(C)(C)CCN2C(=O)CCC(=O)O
4 SMILES CACTVS 3.385 CC1(C)CCN(C(=O)CCC(O)=O)c2ccc(cc12)C#Cc3ccc(O[S](F)(=O)=O)cc3
5 SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(c2c1cc(cc2)C#Cc3ccc(cc3)OS(=O)(=O)F)C(=O)CCC(=O)O)C
6 Canonical SMILES CACTVS 3.385 CC1(C)CCN(C(=O)CCC(O)=O)c2ccc(cc12)C#Cc3ccc(O[S](F)(=O)=O)cc3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(c2c1cc(cc2)C#Cc3ccc(cc3)OS(=O)(=O)F)C(=O)CCC(=O)O)C