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Summary Geometry Related PDB entries

4RN

Summary

Name:	(2S)-N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine
Formula:	C17 H19 Cl2 N5
Formal charge:	0
Formula weight:	364.272 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CNc2nc1c(nccc1)n2)(CNCc3cc(cc(c3)Cl)Cl)C
InChI	InChI	1.03	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
InChIKey	InChI	1.03	WHJDPLYTLYNDOF-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3cccnc3n2
SMILES	CACTVS	3.385	C[CH](CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3cccnc3n2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H](CNCc1cc(cc(c1)Cl)Cl)CNc2[nH]c3cccnc3n2
SMILES	OpenEye OEToolkits	1.9.2	CC(CNCc1cc(cc(c1)Cl)Cl)CNc2[nH]c3cccnc3n2

222415

PDB entries from 2024-07-10

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