Chemical Components in the PDB

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KQ3 : Summary

Code

KQ3

One-letter code

X

Molecule name

N-(3-chlorophenyl)-N-[2-(morpholin-4-yl)ethyl]-N'-(pyridin-3-yl)urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-chlorophenyl)-N-[2-(morpholin-4-yl)ethyl]-N'-(pyridin-3-yl)urea
OpenEye OEToolkits 2.0.7 1-(3-chlorophenyl)-1-(2-morpholin-4-ylethyl)-3-pyridin-3-yl-urea

Formula

C18 H21 Cl N4 O2

Formal charge

0

Molecular weight

360.838 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)N(CCN1CCOCC1)C(=O)Nc1cccnc1
SMILES CACTVS 3.385 Clc1cccc(c1)N(CCN2CCOCC2)C(=O)Nc3cccnc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Cl)N(CCN2CCOCC2)C(=O)Nc3cccnc3
Canonical SMILES CACTVS 3.385 Clc1cccc(c1)N(CCN2CCOCC2)C(=O)Nc3cccnc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Cl)N(CCN2CCOCC2)C(=O)Nc3cccnc3

IUPAC InChI

InChI=1S/C18H21ClN4O2/c19-15-3-1-5-17(13-15)23(8-7-22-9-11-25-12-10-22)18(24)21-16-4-2-6-20-14-16/h1-6,13-14H,7-12H2,(H,21,24)

IUPAC InChI key

MLWZGJVGRRIOOY-UHFFFAOYSA-N
KQ3

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-14

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned