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Summary Geometry Related PDB entries

F14

Summary

Name:	2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
Formula:	C21 H21 N5 O3
Formal charge:	0
Formula weight:	391.423 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
OpenEye OEToolkits	2.0.6	2-[[(1~{R})-1-[3-(4-methoxyphenoxy)phenyl]ethyl]amino]-5-methyl-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1)Oc4cc(C(Nc3nc2N=C(CC(=O)n2n3)C)C)ccc4)OC
InChI	InChI	1.03	InChI=1S/C21H21N5O3/c1-13-11-19(27)26-21(22-13)24-20(25-26)23-14(2)15-5-4-6-18(12-15)29-17-9-7-16(28-3)8-10-17/h4-10,12,14H,11H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKey	InChI	1.03	URYYGXLOJAHXGW-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Oc2cccc(c2)[C@@H](C)Nc3nn4C(=O)CC(=Nc4n3)C)cc1
SMILES	CACTVS	3.385	COc1ccc(Oc2cccc(c2)[CH](C)Nc3nn4C(=O)CC(=Nc4n3)C)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1=Nc2nc(nn2C(=O)C1)N[C@H](C)c3cccc(c3)Oc4ccc(cc4)OC
SMILES	OpenEye OEToolkits	2.0.6	CC1=Nc2nc(nn2C(=O)C1)NC(C)c3cccc(c3)Oc4ccc(cc4)OC

218853

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