Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QBM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H11N3OS/c1-3-4-12-7-8-6(11)5(2)9-10-7/h3-4H2,1-2H3,(H,8,10,11)
2 InChIKey InChI 1.03 FDEFEFHFXLJEDB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CCCSc1nnc(c(O)n1)C
4 SMILES CACTVS 3.385 CCCSc1nnc(C)c(O)n1
5 SMILES OpenEye OEToolkits 2.0.7 CCCSc1nc(c(nn1)C)O
6 Canonical SMILES CACTVS 3.385 CCCSc1nnc(C)c(O)n1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCCSc1nc(c(nn1)C)O