Chemical Components in the PDB

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C13 : Summary

Code

C13

One-letter code

X

Molecule name

1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea
OpenEye OEToolkits 1.7.2 1-[3-[[3,5-bis(chloranyl)phenyl]methylamino]propyl]-3-phenyl-urea

Formula

C17 H19 Cl2 N3 O

Formal charge

0

Molecular weight

352.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2ccccc2
SMILES CACTVS 3.370 Clc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl
Canonical SMILES CACTVS 3.370 Clc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl

IUPAC InChI

InChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23)

IUPAC InChI key

FFIHIYODYIKHMJ-UHFFFAOYSA-N
C13

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-23

Last modified at

2012-06-29

Status

Released

Obsoleted

Not Assigned