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Summary Geometry Related PDB entries

3U9

Summary

Name:	3-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]-5-(1-methyl-1H-1,2,3-triazol-5-yl)pyridin-2-amine
Formula:	C17 H18 F N5 O2
Formal charge:	0
Formula weight:	343.356 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]-5-(1-methyl-1H-1,2,3-triazol-5-yl)pyridin-2-amine
OpenEye OEToolkits	1.7.6	3-[(1R)-1-(5-fluoranyl-2-methoxy-phenyl)ethoxy]-5-(3-methyl-1,2,3-triazol-4-yl)pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(c(OC)cc1)C(Oc2cc(cnc2N)c3cnnn3C)C
InChI	InChI	1.03	InChI=1S/C17H18FN5O2/c1-10(13-7-12(18)4-5-15(13)24-3)25-16-6-11(8-20-17(16)19)14-9-21-22-23(14)2/h4-10H,1-3H3,(H2,19,20)/t10-/m1/s1
InChIKey	InChI	1.03	GXUFIECYEKHMLD-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(F)cc1[C@@H](C)Oc2cc(cnc2N)c3cnnn3C
SMILES	CACTVS	3.385	COc1ccc(F)cc1[CH](C)Oc2cc(cnc2N)c3cnnn3C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](c1cc(ccc1OC)F)Oc2cc(cnc2N)c3cnnn3C
SMILES	OpenEye OEToolkits	1.7.6	CC(c1cc(ccc1OC)F)Oc2cc(cnc2N)c3cnnn3C

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