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Summary Geometry Related PDB entries

4RO

Summary

Name:	N-(3,5-dichlorobenzyl)-2,2-difluoro-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
Formula:	C16 H15 Cl2 F2 N5
Formal charge:	0
Formula weight:	386.227 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3c(CNCC(CNc2nc1c(nccc1)n2)(F)F)cc(Cl)cc3Cl
InChI	InChI	1.03	InChI=1S/C16H15Cl2F2N5/c17-11-4-10(5-12(18)6-11)7-21-8-16(19,20)9-23-15-24-13-2-1-3-22-14(13)25-15/h1-6,21H,7-9H2,(H2,22,23,24,25)
InChIKey	InChI	1.03	MEIIHMGWEAIZIU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3cccnc3n2
SMILES	CACTVS	3.385	FC(F)(CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3cccnc3n2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc2c(nc1)nc([nH]2)NCC(CNCc3cc(cc(c3)Cl)Cl)(F)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(nc1)nc([nH]2)NCC(CNCc3cc(cc(c3)Cl)Cl)(F)F

221371

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