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Summary Geometry Related PDB entries

A1BJQ

Summary

Name:	5-ethyl-N-(4,4,4-trifluoro-2,2-dimethylbutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C14 H19 F3 N4
Formal charge:	0
Formula weight:	300.323 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	5-ethyl-N-(4,4,4-trifluoro-2,2-dimethylbutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits	3.1.0.0	5-ethyl-~{N}-[4,4,4-tris(fluoranyl)-2,2-dimethyl-butyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)CC(C)(C)CNc1ncnc2[NH]cc(CC)c21
InChI	InChI	1.06	InChI=1S/C14H19F3N4/c1-4-9-5-18-11-10(9)12(21-8-20-11)19-7-13(2,3)6-14(15,16)17/h5,8H,4,6-7H2,1-3H3,(H2,18,19,20,21)
InChIKey	InChI	1.06	RNMNQKUTWUVHFB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c[nH]c2ncnc(NCC(C)(C)CC(F)(F)F)c12
SMILES	CACTVS	3.385	CCc1c[nH]c2ncnc(NCC(C)(C)CC(F)(F)F)c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCc1c[nH]c2c1c(ncn2)NCC(C)(C)CC(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	CCc1c[nH]c2c1c(ncn2)NCC(C)(C)CC(F)(F)F

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