Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 1QF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H29N5S2/c1-2-32(19-21-6-3-7-23(18-21)31-27(29)25-9-5-17-34-25)15-14-20-10-12-22(13-11-20)30-26(28)24-8-4-16-33-24/h3-13,16-18H,2,14-15,19H2,1H3,(H2,28,30)(H2,29,31)
2 InChIKey InChI 1.03 ZAOJVZLLICOZMJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 s1cccc1C(=[N@H])Nc2ccc(cc2)CCN(CC)Cc3cc(ccc3)NC(=[N@H])c4sccc4
4 SMILES CACTVS 3.370 CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3
5 SMILES OpenEye OEToolkits 1.7.6 CCN(CCc1ccc(cc1)NC(=N)c2cccs2)Cc3cccc(c3)NC(=N)c4cccs4
6 Canonical SMILES CACTVS 3.370 CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\c1cccs1)/Nc2ccc(cc2)CCN(CC)Cc3cccc(c3)N/C(=N/[H])/c4cccs4