Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2BG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2
2 InChIKey InChI 1.03 VLBUERZRFSORRZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1c2ccccc2sc1CN
4 SMILES CACTVS 3.385 NCc1sc2ccccc2n1
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)nc(s2)CN
6 Canonical SMILES CACTVS 3.385 NCc1sc2ccccc2n1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)nc(s2)CN