Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4RN : Summary

Code

4RN

One-letter code

X

Molecule name

(2S)-N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine
OpenEye OEToolkits 1.9.2 (2S)-N-[[3,5-bis(chloranyl)phenyl]methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methyl-propane-1,3-diamine

Formula

C17 H19 Cl2 N5

Formal charge

0

Molecular weight

364.272 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CNc2nc1c(nccc1)n2)(CNCc3cc(cc(c3)Cl)Cl)C
SMILES CACTVS 3.385 C[CH](CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3cccnc3n2
SMILES OpenEye OEToolkits 1.9.2 CC(CNCc1cc(cc(c1)Cl)Cl)CNc2[nH]c3cccnc3n2
Canonical SMILES CACTVS 3.385 C[C@@H](CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3cccnc3n2
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](CNCc1cc(cc(c1)Cl)Cl)CNc2[nH]c3cccnc3n2

IUPAC InChI

InChI=1S/C17H19Cl2N5/c1-11(8-20-10-12-5-13(18)7-14(19)6-12)9-22-17-23-15-3-2-4-21-16(15)24-17/h2-7,11,20H,8-10H2,1H3,(H2,21,22,23,24)/t11-/m0/s1

IUPAC InChI key

WHJDPLYTLYNDOF-NSHDSACASA-N
4RN

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-15

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned