Chemical Components in the PDB

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CQA : Summary

Code

CQA

One-letter code

X

Molecule name

4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHYL]PHENOL

Synonyms

AMODIAQUINE, FLAVOQUINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol
OpenEye OEToolkits 1.5.0 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol

Formula

C20 H22 Cl N3 O

Formal charge

0

Molecular weight

355.861 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc2nccc(c2cc1)Nc3cc(c(O)cc3)CN(CC)CC
SMILES CACTVS 3.341 CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
SMILES OpenEye OEToolkits 1.5.0 CCN(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl
Canonical SMILES CACTVS 3.341 CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl

IUPAC InChI

InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)

IUPAC InChI key

OVCDSSHSILBFBN-UHFFFAOYSA-N
CQA

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned