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Summary Geometry Related PDB entries

F6D

Summary

Name:	(3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile
Formula:	C24 H25 Cl N8 O
Formal charge:	0
Formula weight:	476.961 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile
OpenEye OEToolkits	2.0.6	(3~{R})-3-[[7-[[(2~{S})-2-azanyl-2-(2-methoxyphenyl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(OC)ccccc1C(CNc2n4c(nc(C)c2)nc(NC(CC#N)c3cc(ccc3)Cl)n4)N
InChI	InChI	1.03	InChI=1S/C24H25ClN8O/c1-15-12-22(28-14-19(27)18-8-3-4-9-21(18)34-2)33-24(29-15)31-23(32-33)30-20(10-11-26)16-6-5-7-17(25)13-16/h3-9,12-13,19-20,28H,10,14,27H2,1-2H3,(H,30,32)/t19-,20-/m1/s1
InChIKey	InChI	1.03	TVYFBBBTUXLKKX-WOJBJXKFSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1[C@H](N)CNc2cc(C)nc3nc(N[C@H](CC#N)c4cccc(Cl)c4)nn23
SMILES	CACTVS	3.385	COc1ccccc1[CH](N)CNc2cc(C)nc3nc(N[CH](CC#N)c4cccc(Cl)c4)nn23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(n2c(n1)nc(n2)N[C@H](CC#N)c3cccc(c3)Cl)NC[C@H](c4ccccc4OC)N
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(n2c(n1)nc(n2)NC(CC#N)c3cccc(c3)Cl)NCC(c4ccccc4OC)N

222624

数据于2024-07-17公开中

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