Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : FS9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H17F3N6O/c19-18(20,21)12-2-1-3-13(8-12)26-17(28)11-4-6-27(7-5-11)16-14-15(23-9-22-14)24-10-25-16/h1-3,8-11H,4-7H2,(H,26,28)(H,22,23,24,25)
2 InChIKey InChI 1.03 RSRHDIYCQIWTON-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FC(F)(F)c1cc(ccc1)NC(=O)C4CCN(c3ncnc2c3ncn2)CC4
4 SMILES CACTVS 3.385 FC(F)(F)c1cccc(NC(=O)C2CCN(CC2)c3ncnc4[nH]cnc34)c1
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=O)C2CCN(CC2)c3c4c([nH]cn4)ncn3)C(F)(F)F
6 Canonical SMILES CACTVS 3.385 FC(F)(F)c1cccc(NC(=O)C2CCN(CC2)c3ncnc4[nH]cnc34)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=O)C2CCN(CC2)c3c4c([nH]cn4)ncn3)C(F)(F)F