Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 6Q3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H13N3O2/c1-6-5-7(11-8(9)10-6)13-4-2-3-12/h5,12H,2-4H2,1H3,(H2,9,10,11)
2 InChIKey InChI 1.03 IGISMMDITOHCMM-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 Cc1cc(OCCCO)nc(N)n1
4 SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(n1)N)OCCCO
5 Canonical SMILES CACTVS 3.385 Cc1cc(OCCCO)nc(N)n1
6 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(n1)N)OCCCO