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Summary Geometry Related PDB entries

D0A

Summary

Name:	N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C17 H10 F4 N6
Formal charge:	0
Formula weight:	374.295 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits	2.0.6	~{N}-(3-fluoranylpyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(F)cnc1)Nc4c2c(ncc2)nc(c3cccc(C(F)(F)F)n3)n4
InChI	InChI	1.03	InChI=1S/C17H10F4N6/c18-10-8-22-6-5-11(10)25-15-9-4-7-23-14(9)26-16(27-15)12-2-1-3-13(24-12)17(19,20)21/h1-8H,(H2,22,23,25,26,27)
InChIKey	InChI	1.03	KNTWBIUWHSYQJE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cnccc1Nc2nc(nc3[nH]ccc23)c4cccc(n4)C(F)(F)F
SMILES	CACTVS	3.385	Fc1cnccc1Nc2nc(nc3[nH]ccc23)c4cccc(n4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(nc(c1)C(F)(F)F)c2nc3c(cc[nH]3)c(n2)Nc4ccncc4F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(nc(c1)C(F)(F)F)c2nc3c(cc[nH]3)c(n2)Nc4ccncc4F

222624

数据于2024-07-17公开中

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