Chemical Components in the PDB

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CLQ : Summary

Code

CLQ

One-letter code

X

Molecule name

N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE

Synonyms

CHLOROQUINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine
OpenEye OEToolkits 1.5.0 (4R)-N'-(7-chloroquinolin-4-yl)-N,N-diethyl-pentane-1,4-diamine

Formula

C18 H26 Cl N3

Formal charge

0

Molecular weight

319.872 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
SMILES CACTVS 3.341 CCN(CC)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12
SMILES OpenEye OEToolkits 1.5.0 CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl
Canonical SMILES CACTVS 3.341 CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN(CC)CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl

IUPAC InChI

InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1

IUPAC InChI key

WHTVZRBIWZFKQO-CQSZACIVSA-N
CLQ

wwPDB Information

Atom count

48 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned