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Summary Geometry Related PDB entries

6L8

Summary

Name:	(2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide
Formula:	C17 H12 F6 N6 O
Formal charge:	0
Formula weight:	430.307 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide
OpenEye OEToolkits	2.0.4	(2~{R})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-yl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3c(cc(c2ncn(CC(C(=O)N)c1cncnc1)n2)cc3C(F)(F)F)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C17H12F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-5,7-8,13H,6H2,(H2,24,30)/t13-/m0/s1
InChIKey	InChI	1.03	WXDIWOPYNCJTLO-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)[C@@H](Cn1cnc(n1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3cncnc3
SMILES	CACTVS	3.385	NC(=O)[CH](Cn1cnc(n1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3cncnc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C[C@@H](c3cncnc3)C(=O)N
SMILES	OpenEye OEToolkits	2.0.4	c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CC(c3cncnc3)C(=O)N

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