Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QXS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H16N4O/c17-10-4-2-1-3-9(10)16-12-8-5-6-13-11(8)14-7-15-12/h5-7,9-10,17H,1-4H2,(H2,13,14,15,16)/t9-,10+/m1/s1
2 InChIKey InChI 1.03 FIVRTGMLMASIKD-ZJUUUORDSA-N
3 SMILES ACDLabs 12.01 OC1CCCCC1Nc1ncnc2[NH]ccc21
4 SMILES CACTVS 3.385 O[CH]1CCCC[CH]1Nc2ncnc3[nH]ccc23
5 SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)NC3CCCCC3O
6 Canonical SMILES CACTVS 3.385 O[C@H]1CCCC[C@H]1Nc2ncnc3[nH]ccc23
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N[C@@H]3CCCC[C@@H]3O