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Summary Geometry Related PDB entries

A7Z

Summary

Name:	4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
Formula:	C19 H15 F N2 O4 S
Formal charge:	0
Formula weight:	386.397 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
OpenEye OEToolkits	2.0.6	5-(4-fluorosulfonyloxyphenyl)-4-(3-methoxyphenyl)-1-prop-2-ynyl-imidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	S(=O)(F)(=O)Oc1ccc(cc1)c2n(CC#C)cnc2c3cc(ccc3)OC
InChI	InChI	1.03	InChI=1S/C19H15FN2O4S/c1-3-11-22-13-21-18(15-5-4-6-17(12-15)25-2)19(22)14-7-9-16(10-8-14)26-27(20,23)24/h1,4-10,12-13H,11H2,2H3
InChIKey	InChI	1.03	UQAHOPRAUGLTTO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(c1)c2ncn(CC#C)c2c3ccc(O[S](F)(=O)=O)cc3
SMILES	CACTVS	3.385	COc1cccc(c1)c2ncn(CC#C)c2c3ccc(O[S](F)(=O)=O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cccc(c1)c2c(n(cn2)CC#C)c3ccc(cc3)OS(=O)(=O)F
SMILES	OpenEye OEToolkits	2.0.6	COc1cccc(c1)c2c(n(cn2)CC#C)c3ccc(cc3)OS(=O)(=O)F

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PDB entries from 2024-07-17

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