Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : J29    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C27H33N9O2S2/c1-4-9-36(27-31-21(17-39-27)26-32-23(28)15-24(29)33-26)22-14-19(6-5-18(22)2)20-7-8-25(30-16-20)40(37,38)35-12-10-34(3)11-13-35/h5-8,14-17H,4,9-13H2,1-3H3,(H4,28,29,32,33)
2 InChIKey InChI 1.06 WXVZNWFMZFRCCK-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(nc4)[S](=O)(=O)N5CCN(C)CC5
4 SMILES OpenEye OEToolkits 2.0.7 CCCN(c1cc(ccc1C)c2ccc(nc2)S(=O)(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N
5 Canonical SMILES CACTVS 3.385 CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(nc4)[S](=O)(=O)N5CCN(C)CC5
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CCCN(c1cc(ccc1C)c2ccc(nc2)S(=O)(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N