Chemical Components in the PDB

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CQD : Summary

Code

CQD

One-letter code

X

Molecule name

6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione
OpenEye OEToolkits 1.7.6 6-chloranyl-7-(2-morpholin-4-ylethylamino)quinoline-5,8-dione

Formula

C15 H16 Cl N3 O3

Formal charge

0

Molecular weight

321.759 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClC=3C(=O)c1cccnc1C(=O)C=3NCCN2CCOCC2
SMILES CACTVS 3.370 ClC1=C(NCCN2CCOCC2)C(=O)c3ncccc3C1=O
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(nc1)C(=O)C(=C(C2=O)Cl)NCCN3CCOCC3
Canonical SMILES CACTVS 3.370 ClC1=C(NCCN2CCOCC2)C(=O)c3ncccc3C1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(nc1)C(=O)C(=C(C2=O)Cl)NCCN3CCOCC3

IUPAC InChI

InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2

IUPAC InChI key

BMKPVDQDJQWBPD-UHFFFAOYSA-N
CQD

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-28

Last modified at

2014-07-11

Status

Released

Obsoleted

Not Assigned