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Summary Geometry Related PDB entries

OQM

Summary

Name:	2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
Formula:	C21 H17 F3 N6 O
Formal charge:	0
Formula weight:	426.394 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
OpenEye OEToolkits	2.0.7	2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-~{N}-[3-(trifluoromethyl)phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(c1cnccc1)nc2nc(c(c(C)n2n3)CC(=O)Nc4cc(ccc4)C(F)(F)F)C
InChI	InChI	1.03	InChI=1S/C21H17F3N6O/c1-12-17(10-18(31)27-16-7-3-6-15(9-16)21(22,23)24)13(2)30-20(26-12)28-19(29-30)14-5-4-8-25-11-14/h3-9,11H,10H2,1-2H3,(H,27,31)
InChIKey	InChI	1.03	MTJCWZPTCSKXKK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc2nc(nn2c(C)c1CC(=O)Nc3cccc(c3)C(F)(F)F)c4cccnc4
SMILES	CACTVS	3.385	Cc1nc2nc(nn2c(C)c1CC(=O)Nc3cccc(c3)C(F)(F)F)c4cccnc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(n2c(n1)nc(n2)c3cccnc3)C)CC(=O)Nc4cccc(c4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(n2c(n1)nc(n2)c3cccnc3)C)CC(=O)Nc4cccc(c4)C(F)(F)F

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건을2024-07-17부터공개중

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