Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DD2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)
2 InChIKey InChI 1.03 XVLUVRFYGVJKGJ-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Clc1c(Cl)c(ccc1)CN2CCC(CC2)COc4c3c(nc(nc3ccc4)N)N
4 SMILES CACTVS 3.341 Nc1nc(N)c2c(OCC3CCN(CC3)Cc4cccc(Cl)c4Cl)cccc2n1
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)Cl)Cl)CN2CCC(CC2)COc3cccc4c3c(nc(n4)N)N
6 Canonical SMILES CACTVS 3.341 Nc1nc(N)c2c(OCC3CCN(CC3)Cc4cccc(Cl)c4Cl)cccc2n1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)Cl)Cl)CN2CCC(CC2)COc3cccc4c3c(nc(n4)N)N