Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6E2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)
2 InChIKey InChI 1.03 PZBCKZWLPGJMAO-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 COc1c(OCCCN2CCOCC2)ccc3C4=NCCN4C(=Nc13)NC(=O)c5cnc(N)nc5
4 SMILES OpenEye OEToolkits 2.0.5 COc1c(ccc2c1N=C(N3C2=NCC3)NC(=O)c4cnc(nc4)N)OCCCN5CCOCC5
5 Canonical SMILES CACTVS 3.385 COc1c(OCCCN2CCOCC2)ccc3C4=NCCN4C(=Nc13)NC(=O)c5cnc(N)nc5
6 Canonical SMILES OpenEye OEToolkits 2.0.5 COc1c(ccc2c1N=C(N3C2=NCC3)NC(=O)c4cnc(nc4)N)OCCCN5CCOCC5