Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : V68    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H32N6O/c1-17(2)15-33-22-7-6-19-12-21(5-4-20(19)13-22)24-23-25(27)28-16-29-26(23)32(30-24)14-18-8-10-31(3)11-9-18/h4-7,12-13,16-18H,8-11,14-15H2,1-3H3,(H2,27,28,29)
2 InChIKey InChI 1.03 GOKRPYKIPRDTFC-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1c(c2c(nc1)n(nc2c4cc3ccc(OCC(C)C)cc3cc4)CC5CCN(C)CC5)N
4 SMILES CACTVS 3.385 CC(C)COc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C)N
6 Canonical SMILES CACTVS 3.385 CC(C)COc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C)N