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Summary Geometry Related PDB entries

N56

Summary

Name:	(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichlorophenyl)methyl]piperidin-3-amine
Formula:	C18 H18 Cl3 N5
Formal charge:	0
Formula weight:	410.728 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichlorophenyl)methyl]piperidin-3-amine
OpenEye OEToolkits	2.0.4	(3~{S})-~{N}-[[3,5-bis(chloranyl)phenyl]methyl]-1-(5-chloranyl-1~{H}-imidazo[4,5-b]pyridin-2-yl)piperidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(Cl)cc(c1)CNC2CCCN(C2)c3nc4c(n3)nc(cc4)Cl
InChI	InChI	1.03	InChI=1S/C18H18Cl3N5/c19-12-6-11(7-13(20)8-12)9-22-14-2-1-5-26(10-14)18-23-15-3-4-16(21)24-17(15)25-18/h3-4,6-8,14,22H,1-2,5,9-10H2,(H,23,24,25)/t14-/m0/s1
InChIKey	InChI	1.03	ALKJREGOUJGYEK-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc(Cl)cc(CN[C@H]2CCCN(C2)c3[nH]c4ccc(Cl)nc4n3)c1
SMILES	CACTVS	3.385	Clc1cc(Cl)cc(CN[CH]2CCCN(C2)c3[nH]c4ccc(Cl)nc4n3)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc(nc2c1[nH]c(n2)N3CCC[C@@H](C3)NCc4cc(cc(c4)Cl)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.4	c1cc(nc2c1[nH]c(n2)N3CCCC(C3)NCc4cc(cc(c4)Cl)Cl)Cl

223532

数据于2024-08-07公开中

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