Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3RF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H19N7/c21-13-7-9-14(10-8-13)22-20-23-16-4-2-1-3-15(16)19(25-20)24-18-11-17(26-27-18)12-5-6-12/h1-4,7-12H,5-6,21H2,(H3,22,23,24,25,26,27)
2 InChIKey InChI 1.03 CWKAMSLBSGZMJZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1c(nc4c(c1Nc2nnc(c2)C3CC3)cccc4)Nc5ccc(N)cc5
4 SMILES CACTVS 3.385 Nc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
5 SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)N)Nc4cc([nH]n4)C5CC5
6 Canonical SMILES CACTVS 3.385 Nc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)N)Nc4cc([nH]n4)C5CC5