Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : EKB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H22N4O3/c1-5-13-12(17(19)22-18(20)21-13)8-6-7-11-9-14(23-2)16(25-4)15(10-11)24-3/h9-10H,5,7H2,1-4H3,(H4,19,20,21,22)
2 InChIKey InChI 1.03 VPNXKXUNASBBLU-UHFFFAOYSA-N
3 SMILES ACDLabs 11.02 n2c(c(C#CCc1cc(OC)c(OC)c(OC)c1)c(nc2N)N)CC
4 SMILES CACTVS 3.352 CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2
5 SMILES OpenEye OEToolkits 1.7.0 CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC
6 Canonical SMILES CACTVS 3.352 CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC