Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3QW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H28N8O/c1-15(2)31-19(17-13-26-27-14-17)10-16-12-25-22(11-20(16)31)28-21-4-7-24-23(29-21)30-8-5-18(32-3)6-9-30/h4,7,10-15,18H,5-6,8-9H2,1-3H3,(H,26,27)(H,24,25,28,29)
2 InChIKey InChI 1.03 GZCREURYZWXRHS-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O(C)C5CCN(c1nccc(n1)Nc4ncc3c(n(c(c2cnnc2)c3)C(C)C)c4)CC5
4 SMILES CACTVS 3.385 COC1CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(cc4cn3)c5c[nH]nc5)n2
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)n1c2cc(ncc2cc1c3c[nH]nc3)Nc4ccnc(n4)N5CCC(CC5)OC
6 Canonical SMILES CACTVS 3.385 COC1CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(cc4cn3)c5c[nH]nc5)n2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)n1c2cc(ncc2cc1c3c[nH]nc3)Nc4ccnc(n4)N5CCC(CC5)OC