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Summary Geometry Related PDB entries

A1A8M

Summary

Name:	(2S)-4,4,4-trifluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
Formula:	C10 H11 F3 N4 O
Formal charge:	0
Formula weight:	260.216 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2S)-4,4,4-trifluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
OpenEye OEToolkits	3.1.0.0	(2~{S})-4,4,4-tris(fluoranyl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)CC(CO)Nc1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C10H11F3N4O/c11-10(12,13)3-6(4-18)17-9-7-1-2-14-8(7)15-5-16-9/h1-2,5-6,18H,3-4H2,(H2,14,15,16,17)/t6-/m0/s1
InChIKey	InChI	1.06	ZWWQDFOFILZJIQ-LURJTMIESA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H](CC(F)(F)F)Nc1ncnc2[nH]ccc12
SMILES	CACTVS	3.385	OC[CH](CC(F)(F)F)Nc1ncnc2[nH]ccc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@@H](CC(F)(F)F)CO
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)NC(CC(F)(F)F)CO

251174

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