Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : IQ6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H19ClN4/c19-16-9-12(15-11-21-18-14(15)7-4-8-20-18)10-17(23-16)22-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,20,21)(H,22,23)
2 InChIKey InChI 1.03 JKTMEYXRCJFWAI-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc4nc(NC1CCCCC1)cc(c3c2cccnc2nc3)c4
4 SMILES CACTVS 3.370 Clc1cc(cc(NC2CCCCC2)n1)c3c[nH]c4ncccc34
5 SMILES OpenEye OEToolkits 1.7.6 c1cc2c(c[nH]c2nc1)c3cc(nc(c3)Cl)NC4CCCCC4
6 Canonical SMILES CACTVS 3.370 Clc1cc(cc(NC2CCCCC2)n1)c3c[nH]c4ncccc34
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(c[nH]c2nc1)c3cc(nc(c3)Cl)NC4CCCCC4