Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : R0T    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C30H24F3N9O/c1-17-6-7-19(29(43)37-22-10-21(30(31,32)33)11-23(12-22)42-15-18(2)35-16-42)9-25(17)38-27-24-14-36-41(3)28(24)40-26(39-27)20-5-4-8-34-13-20/h4-16H,1-3H3,(H,37,43)(H,38,39,40)
2 InChIKey InChI 1.06 PURQMMYVBMISCI-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)n5cnc(C)c5)nc(nc12)c6cccnc6
4 SMILES OpenEye OEToolkits 3.1.0.0 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cc(cc(c5)n6cc(nc6)C)C(F)(F)F
5 Canonical SMILES CACTVS 3.385 Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)n5cnc(C)c5)nc(nc12)c6cccnc6
6 Canonical SMILES OpenEye OEToolkits 3.1.0.0 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cc(cc(c5)n6cc(nc6)C)C(F)(F)F