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Summary Geometry Related PDB entries

GWH

Summary

Name:	3-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine
Formula:	C22 H22 F N5 O3 S
Formal charge:	0
Formula weight:	455.505 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine
OpenEye OEToolkits	1.7.6	3-[(1R)-1-[2-(1,3-dihydro-1,2,3-triazol-2-yl)-5-fluoranyl-phenyl]ethoxy]-5-(3-methylsulfonylphenyl)pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1cccc(c1)c4cc(OC(c2cc(F)ccc2N3NC=CN3)C)c(nc4)N)C
InChI	InChI	1.03	InChI=1S/C22H22FN5O3S/c1-14(19-12-17(23)6-7-20(19)28-26-8-9-27-28)31-21-11-16(13-25-22(21)24)15-4-3-5-18(10-15)32(2,29)30/h3-14,26-27H,1-2H3,(H2,24,25)/t14-/m1/s1
InChIKey	InChI	1.03	CNOPXBIRDNNWIV-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Oc1cc(cnc1N)c2cccc(c2)[S](C)(=O)=O)c3cc(F)ccc3N4NC=CN4
SMILES	CACTVS	3.385	C[CH](Oc1cc(cnc1N)c2cccc(c2)[S](C)(=O)=O)c3cc(F)ccc3N4NC=CN4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](c1cc(ccc1N2NC=CN2)F)Oc3cc(cnc3N)c4cccc(c4)S(=O)(=O)C
SMILES	OpenEye OEToolkits	1.7.6	CC(c1cc(ccc1N2NC=CN2)F)Oc3cc(cnc3N)c4cccc(c4)S(=O)(=O)C

219140

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