Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RI9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H20F2N6O4S/c1-2-7-29(27,28)24-11-4-3-10(17)15(14(11)18)23-16(26)22-13-8-12(19-5-6-25)20-9-21-13/h3-4,8-9,24-25H,2,5-7H2,1H3,(H3,19,20,21,22,23,26)
2 InChIKey InChI 1.03 RFXIGXFNQUUTSZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1ncnc(c1)NCCO)Nc2c(F)ccc(NS(=O)(=O)CCC)c2F
4 SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F
5 SMILES OpenEye OEToolkits 1.7.6 CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)Nc2cc(ncn2)NCCO)F
6 Canonical SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)Nc2cc(ncn2)NCCO)F