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Summary Geometry Related PDB entries

A1AVL

Summary

Name:	4-({2,6-difluoro-4-[3-(methanesulfonamido)-1H-1,2,4-triazol-1-yl]phenyl}methoxy)phenyl hydrogen sulfate
Formula:	C16 H14 F2 N4 O7 S2
Formal charge:	0
Formula weight:	476.432 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({2,6-difluoro-4-[3-(methanesulfonamido)-1H-1,2,4-triazol-1-yl]phenyl}methoxy)phenyl hydrogen sulfate
OpenEye OEToolkits	2.0.7	[4-[[2,6-bis(fluoranyl)-4-[3-(methylsulfonylamino)-1,2,4-triazol-1-yl]phenyl]methoxy]phenyl] hydrogen sulfate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(O)Oc1ccc(cc1)OCc1c(F)cc(cc1F)n1cnc(n1)NS(C)(=O)=O
InChI	InChI	1.06	InChI=1S/C16H14F2N4O7S2/c1-30(23,24)21-16-19-9-22(20-16)10-6-14(17)13(15(18)7-10)8-28-11-2-4-12(5-3-11)29-31(25,26)27/h2-7,9H,8H2,1H3,(H,20,21)(H,25,26,27)
InChIKey	InChI	1.06	OBVUSHOELYWBEI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)Nc1ncn(n1)c2cc(F)c(COc3ccc(O[S](O)(=O)=O)cc3)c(F)c2
SMILES	CACTVS	3.385	C[S](=O)(=O)Nc1ncn(n1)c2cc(F)c(COc3ccc(O[S](O)(=O)=O)cc3)c(F)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)Nc1ncn(n1)c2cc(c(c(c2)F)COc3ccc(cc3)OS(=O)(=O)O)F
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)Nc1ncn(n1)c2cc(c(c(c2)F)COc3ccc(cc3)OS(=O)(=O)O)F

246905

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