Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : AVQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H10Cl2N4OS/c1-7-4-11(20)19-12(16-7)17-13(18-19)21-6-8-5-9(14)2-3-10(8)15/h2-5,20H,6H2,1H3
2 InChIKey InChI 1.03 VQASKKWJQGYGRL-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc1cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)C
4 SMILES CACTVS 3.385 Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1
5 SMILES OpenEye OEToolkits 1.9.2 Cc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O
6 Canonical SMILES CACTVS 3.385 Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O