Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8AM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H28FN9O2/c1-6-15(31)23-13-9-29(7-12(13)21)20-25-17(24-14-8-28(4)27-19(14)32-5)16-18(26-20)30(10-22-16)11(2)3/h8,10-13H,6-7,9H2,1-5H3,(H,23,31)(H,24,25,26)/t12-,13-/m1/s1
2 InChIKey InChI 1.03 MJLFLAORJNTNDV-CHWSQXEVSA-N
3 SMILES ACDLabs 12.01 C1C(NC(=O)CC)C(CN1c3nc(Nc2cn(C)nc2OC)c4c(n3)n(cn4)C(C)C)F
4 SMILES CACTVS 3.385 CCC(=O)N[CH]1CN(C[CH]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C(C)C)c4n2
5 SMILES OpenEye OEToolkits 2.0.6 CCC(=O)NC1CN(CC1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cn(nc4OC)C
6 Canonical SMILES CACTVS 3.385 CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C(C)C)c4n2
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cn(nc4OC)C