Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : QX9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C18H15ClN2O/c1-12-5-6-14-10-20-11-17(16(14)7-12)21-18(22)9-13-3-2-4-15(19)8-13/h2-8,10-11H,9H2,1H3,(H,21,22)
2 InChIKey InChI 1.06 BSUXNZPXAUGDQM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc1cccc(c1)CC(=O)Nc1cncc2ccc(C)cc21
4 SMILES CACTVS 3.385 Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
5 SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl
6 Canonical SMILES CACTVS 3.385 Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl