Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1FV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H36N6O2/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31)
2 InChIKey InChI 1.03 UKBGBACORPRCGG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NCCCNc1nc(ncc1C2CC2)Nc3cc(ccc3)CN4CCOCC4)C5CCC5
4 SMILES CACTVS 3.370 O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C4CC4)C5CCC5
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Nc2ncc(c(n2)NCCCNC(=O)C3CCC3)C4CC4)CN5CCOCC5
6 Canonical SMILES CACTVS 3.370 O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C4CC4)C5CCC5
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Nc2ncc(c(n2)NCCCNC(=O)C3CCC3)C4CC4)CN5CCOCC5