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Summary Geometry Related PDB entries

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Summary

Name:	(4M)-4-{(4S)-3-[(2-chloropyridin-3-yl)methyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(oxan-4-yl)pyrimidin-2-amine
Formula:	C21 H20 Cl N7 O
Formal charge:	0
Formula weight:	421.883 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4M)-4-{(4S)-3-[(2-chloropyridin-3-yl)methyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(oxan-4-yl)pyrimidin-2-amine
OpenEye OEToolkits	2.0.7	4-[3-[(2-chloranylpyridin-3-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-~{N}-(oxan-4-yl)pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ncccc1Cc1nnc2cc(ccn21)c1nc(ncc1)NC1CCOCC1
InChI	InChI	1.06	InChI=1S/C21H20ClN7O/c22-20-15(2-1-7-23-20)13-19-28-27-18-12-14(4-9-29(18)19)17-3-8-24-21(26-17)25-16-5-10-30-11-6-16/h1-4,7-9,12,16H,5-6,10-11,13H2,(H,24,25,26)
InChIKey	InChI	1.06	UQRPUOPKEWNJNL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ncccc1Cc2nnc3cc(ccn23)c4ccnc(NC5CCOCC5)n4
SMILES	CACTVS	3.385	Clc1ncccc1Cc2nnc3cc(ccn23)c4ccnc(NC5CCOCC5)n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(nc1)Cl)Cc2nnc3n2ccc(c3)c4ccnc(n4)NC5CCOCC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(nc1)Cl)Cc2nnc3n2ccc(c3)c4ccnc(n4)NC5CCOCC5

227344

건을2024-11-13부터공개중

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