Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0TB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H19FN6O2/c1-10-12-8-13(11-7-14(19)16(27-2)21-9-11)17(26)25(24-5-3-4-6-24)15(12)23-18(20)22-10/h7-9H,3-6H2,1-2H3,(H2,20,22,23)
2 InChIKey InChI 1.03 YJFBSFMYXTWDGD-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc4cc(C1=Cc3c(nc(nc3N(C1=O)N2CCCC2)N)C)cnc4OC
4 SMILES CACTVS 3.370 COc1ncc(cc1F)C2=Cc3c(C)nc(N)nc3N(N4CCCC4)C2=O
5 SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc(c(nc3)OC)F)N4CCCC4
6 Canonical SMILES CACTVS 3.370 COc1ncc(cc1F)C2=Cc3c(C)nc(N)nc3N(N4CCCC4)C2=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc(c(nc3)OC)F)N4CCCC4