Chemical Components in the PDB

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2EN : Summary

Code

2EN

One-letter code

X

Molecule name

1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea
OpenEye OEToolkits 1.7.6 1-[3-[(5-chloranyl-2-prop-2-enoxy-3-prop-2-enyl-phenyl)methylamino]propyl]-3-thiophen-3-yl-urea

Formula

C21 H26 Cl N3 O2 S

Formal charge

0

Molecular weight

419.968 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCCNCc1cc(Cl)cc(c1OC/C=C)C/C=C)Nc2ccsc2
SMILES CACTVS 3.385 Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCC=C)c(CC=C)c1
SMILES OpenEye OEToolkits 1.7.6 C=CCc1cc(cc(c1OCC=C)CNCCCNC(=O)Nc2ccsc2)Cl
Canonical SMILES CACTVS 3.385 Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCC=C)c(CC=C)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 C=CCc1cc(cc(c1OCC=C)CNCCCNC(=O)Nc2ccsc2)Cl

IUPAC InChI

InChI=1S/C21H26ClN3O2S/c1-3-6-16-12-18(22)13-17(20(16)27-10-4-2)14-23-8-5-9-24-21(26)25-19-7-11-28-15-19/h3-4,7,11-13,15,23H,1-2,5-6,8-10,14H2,(H2,24,25,26)

IUPAC InChI key

URWYJJPMIHXZQA-UHFFFAOYSA-N
2EN

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-27

Last modified at

2014-04-25

Status

Released

Obsoleted

Not Assigned