Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 831    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C29H24F3N5O/c1-36(2)18-19-9-11-20(12-10-19)25-17-34-37-26(13-14-33-27(25)37)21-5-4-8-24(16-21)35-28(38)22-6-3-7-23(15-22)29(30,31)32/h3-17H,18H2,1-2H3,(H,35,38)
2 InChIKey InChI 1.03 AIWJVLQNYNCDSL-UHFFFAOYSA-N
3 SMILES ACDLabs 11.02 FC(F)(F)c1cccc(c1)C(=O)Nc5cccc(c2ccnc3c(cnn23)c4ccc(cc4)CN(C)C)c5
4 SMILES CACTVS 3.352 CN(C)Cc1ccc(cc1)c2cnn3c(ccnc23)c4cccc(NC(=O)c5cccc(c5)C(F)(F)F)c4
5 SMILES OpenEye OEToolkits 1.7.0 CN(C)Cc1ccc(cc1)c2cnn3c2nccc3c4cccc(c4)NC(=O)c5cccc(c5)C(F)(F)F
6 Canonical SMILES CACTVS 3.352 CN(C)Cc1ccc(cc1)c2cnn3c(ccnc23)c4cccc(NC(=O)c5cccc(c5)C(F)(F)F)c4
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CN(C)Cc1ccc(cc1)c2cnn3c2nccc3c4cccc(c4)NC(=O)c5cccc(c5)C(F)(F)F