Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

0TX : Summary

Code

0TX

One-letter code

X

Molecule name

(4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine
OpenEye OEToolkits 1.7.6 (4S)-N4-(7-chloranylquinolin-4-yl)-N1,N1-diethyl-pentane-1,4-diamine

Formula

C18 H26 Cl N3

Formal charge

0

Molecular weight

319.872 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
SMILES CACTVS 3.370 CCN(CC)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12
SMILES OpenEye OEToolkits 1.7.6 CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl
Canonical SMILES CACTVS 3.370 CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 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-/m0/s1

IUPAC InChI key

WHTVZRBIWZFKQO-AWEZNQCLSA-N
0TX

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

2012-06-12

Last modified at

2013-03-08

Status

Released

Obsoleted

Not Assigned