English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

4RQ

Summary

Name:	N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
Formula:	C16 H16 Cl2 F N5
Formal charge:	0
Formula weight:	368.236 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
OpenEye OEToolkits	1.9.2	N-[[3,5-bis(chloranyl)phenyl]methyl]-N'-(5-fluoranyl-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(CCCNCc1cc(cc(Cl)c1)Cl)c2nc3c(n2)nc(F)cc3
InChI	InChI	1.03	InChI=1S/C16H16Cl2FN5/c17-11-6-10(7-12(18)8-11)9-20-4-1-5-21-16-22-13-2-3-14(19)23-15(13)24-16/h2-3,6-8,20H,1,4-5,9H2,(H2,21,22,23,24)
InChIKey	InChI	1.03	PLEWLGWDDKXXIA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2[nH]c(NCCCNCc3cc(Cl)cc(Cl)c3)nc2n1
SMILES	CACTVS	3.385	Fc1ccc2[nH]c(NCCCNCc3cc(Cl)cc(Cl)c3)nc2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(nc2c1[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)Cl)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(nc2c1[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)Cl)F

222415

건을2024-07-10부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon