Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : IC8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
2 InChIKey InChI 1.03 GNWHRHGTIBRNSM-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn4c5ncnc(c5nc4)N
4 SMILES CACTVS 3.352 Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45
5 SMILES OpenEye OEToolkits 1.6.1 Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4cnc5c4ncnc5N
6 Canonical SMILES CACTVS 3.352 Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45
7 Canonical SMILES OpenEye OEToolkits 1.6.1 Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4cnc5c4ncnc5N