Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : VWR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C8H11N5S/c1-2-13-8(10-11-12-13)9-6-7-4-3-5-14-7/h3-5H,2,6H2,1H3,(H,9,10,12)
2 InChIKey InChI 1.06 BKBWXQIEMQPRQD-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CCn1nnnc1NCc1cccs1
4 SMILES CACTVS 3.385 CCn1nnnc1NCc2sccc2
5 SMILES OpenEye OEToolkits 2.0.7 CCn1c(nnn1)NCc2cccs2
6 Canonical SMILES CACTVS 3.385 CCn1nnnc1NCc2sccc2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCn1c(nnn1)NCc2cccs2