Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : I16    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H29N5O/c28-15-19-1-3-22(4-2-19)26-27(23-7-5-21(6-8-23)24-11-14-33-18-24)32-25(17-31-26)30-16-20-9-12-29-13-10-20/h1-8,11,14,17-18,20,29H,9-10,12-13,15-16,28H2,(H,30,32)
2 InChIKey InChI 1.03 INAQUPORVOZIIL-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 NCc1ccc(cc1)c2ncc(nc2c4ccc(c3ccoc3)cc4)NCC5CCNCC5
4 SMILES CACTVS 3.385 NCc1ccc(cc1)c2ncc(NCC3CCNCC3)nc2c4ccc(cc4)c5cocc5
5 SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CN)c2c(nc(cn2)NCC3CCNCC3)c4ccc(cc4)c5ccoc5
6 Canonical SMILES CACTVS 3.385 NCc1ccc(cc1)c2ncc(NCC3CCNCC3)nc2c4ccc(cc4)c5cocc5
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CN)c2c(nc(cn2)NCC3CCNCC3)c4ccc(cc4)c5ccoc5