Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GKQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H23ClN4O/c22-18-5-3-4-16(12-18)14-23-21(27)17-6-7-20-19(13-17)24-15-26(20)11-10-25-8-1-2-9-25/h3-7,12-13,15H,1-2,8-11,14H2,(H,23,27)
2 InChIKey InChI 1.03 KDORBCZWJTXUAC-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 Clc1cccc(CNC(=O)c2ccc3n(CCN4CCCC4)cnc3c2)c1
4 SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Cl)CNC(=O)c2ccc3c(c2)ncn3CCN4CCCC4
5 Canonical SMILES CACTVS 3.385 Clc1cccc(CNC(=O)c2ccc3n(CCN4CCCC4)cnc3c2)c1
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Cl)CNC(=O)c2ccc3c(c2)ncn3CCN4CCCC4