Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 2I0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C27H29N5O4/c1-5-25(33)31-10-9-18(14-31)32-15-21(26(30-32)17-7-6-8-19(11-17)34-2)27-20-12-23(35-3)24(36-4)13-22(20)28-16-29-27/h6-8,11-13,15-16,18H,5,9-10,14H2,1-4H3/t18-/m0/s1
2 InChIKey InChI 1.06 GCPIPIILBUNLJE-SFHVURJKSA-N
3 SMILES CACTVS 3.385 CCC(=O)N1CC[CH](C1)n2cc(c(n2)c3cccc(OC)c3)c4ncnc5cc(OC)c(OC)cc45
4 SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCC(C1)n2cc(c(n2)c3cccc(c3)OC)c4c5cc(c(cc5ncn4)OC)OC
5 Canonical SMILES CACTVS 3.385 CCC(=O)N1CC[C@@H](C1)n2cc(c(n2)c3cccc(OC)c3)c4ncnc5cc(OC)c(OC)cc45
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CC[C@@H](C1)n2cc(c(n2)c3cccc(c3)OC)c4c5cc(c(cc5ncn4)OC)OC