Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JRB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H15N3/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2
2 InChIKey InChI 1.03 TZWRXFPFRACRLO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1c(c(ccc1)N2CCNCC2)N
4 SMILES CACTVS 3.385 Nc1ccccc1N2CCNCC2
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)N)N2CCNCC2
6 Canonical SMILES CACTVS 3.385 Nc1ccccc1N2CCNCC2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)N)N2CCNCC2