Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 4T6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H17ClN8/c19-16-11(3-4-12-17(16)23-9-22-12)8-21-18-20-6-5-14(25-18)24-15-7-13(26-27-15)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,22,23)(H3,20,21,24,25,26,27)
2 InChIKey InChI 1.03 DYLHVDVCWIEYSA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c21ncnc1ccc(c2Cl)CNc3nccc(n3)Nc5cc(C4CC4)nn5
4 SMILES CACTVS 3.385 Clc1c(CNc2nccc(Nc3cc([nH]n3)C4CC4)n2)ccc5nc[nH]c15
5 SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1CNc3nccc(n3)Nc4cc([nH]n4)C5CC5)Cl)[nH]cn2
6 Canonical SMILES CACTVS 3.385 Clc1c(CNc2nccc(Nc3cc([nH]n3)C4CC4)n2)ccc5nc[nH]c15
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1CNc3nccc(n3)Nc4cc([nH]n4)C5CC5)Cl)[nH]cn2