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Summary Geometry Related PDB entries

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Summary

Name:	1-[2-(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}azetidin-1-yl)phenyl]piperidine-4-carboxylic acid
Formula:	C22 H30 N6 O3
Formal charge:	0
Formula weight:	426.512 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[2-(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}azetidin-1-yl)phenyl]piperidine-4-carboxylic acid
OpenEye OEToolkits	2.0.7	1-[2-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxymethyl]azetidin-1-yl]phenyl]piperidine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCc1c(c(N)nc(n1)N)OCC2CN(C2)c3c(cccc3)N4CCC(CC4)C(O)=O
InChI	InChI	1.03	InChI=1S/C22H30N6O3/c1-2-16-19(20(23)26-22(24)25-16)31-13-14-11-28(12-14)18-6-4-3-5-17(18)27-9-7-15(8-10-27)21(29)30/h3-6,14-15H,2,7-13H2,1H3,(H,29,30)(H4,23,24,25,26)
InChIKey	InChI	1.03	HUNFOZYRLCOIAK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1nc(N)nc(N)c1OC[C@H]2CN(C2)c3ccccc3N4CC[C@@H](CC4)C(O)=O
SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1OC[CH]2CN(C2)c3ccccc3N4CC[CH](CC4)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)OCC2CN(C2)c3ccccc3N4CCC(CC4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)OCC2CN(C2)c3ccccc3N4CCC(CC4)C(=O)O

222415

數據於2024-07-10公開中

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