Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : B4U    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C23H31FN8O/c1-15(24)13-31-11-6-18-19(21(31)33)20(29-23(2)7-8-23)28-22(27-18)26-16-12-25-32(14-16)17-4-9-30(3)10-5-17/h6,11-12,14-15,17H,4-5,7-10,13H2,1-3H3,(H2,26,27,28,29)/t15-/m0/s1
2 InChIKey InChI 1.06 AQXBTRKLRVCCRH-HNNXBMFYSA-N
3 SMILES CACTVS 3.385 C[CH](F)CN1C=Cc2nc(Nc3cnn(c3)C4CCN(C)CC4)nc(NC5(C)CC5)c2C1=O
4 SMILES OpenEye OEToolkits 2.0.7 CC(CN1C=Cc2c(c(nc(n2)Nc3cnn(c3)C4CCN(CC4)C)NC5(CC5)C)C1=O)F
5 Canonical SMILES CACTVS 3.385 C[C@H](F)CN1C=Cc2nc(Nc3cnn(c3)C4CCN(C)CC4)nc(NC5(C)CC5)c2C1=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](CN1C=Cc2c(c(nc(n2)Nc3cnn(c3)C4CCN(CC4)C)NC5(CC5)C)C1=O)F