Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 70N    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H26F2N6O3S/c1-34-8-10-36(11-9-34)40(38,39)25-14-23(30)22(29)13-20(25)17-6-7-24-21(12-17)26(33-28(31)32-24)27(37)35-15-18-4-2-3-5-19(18)16-35/h2-7,12-14H,8-11,15-16H2,1H3,(H2,31,32,33)
2 InChIKey InChI 1.03 XRKSHBADVMPKKX-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CN1CCN(CC1)[S](=O)(=O)c2cc(F)c(F)cc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3
4 SMILES OpenEye OEToolkits 2.0.5 CN1CCN(CC1)S(=O)(=O)c2cc(c(cc2c3ccc4c(c3)c(nc(n4)N)C(=O)N5Cc6ccccc6C5)F)F
5 Canonical SMILES CACTVS 3.385 CN1CCN(CC1)[S](=O)(=O)c2cc(F)c(F)cc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3
6 Canonical SMILES OpenEye OEToolkits 2.0.5 CN1CCN(CC1)S(=O)(=O)c2cc(c(cc2c3ccc4c(c3)c(nc(n4)N)C(=O)N5Cc6ccccc6C5)F)F