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Summary Geometry Related PDB entries

Y9G

Summary

Name:	8-{[2-(fluorosulfonyl)ethyl]amino}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Formula:	C12 H11 F N2 O5 S
Formal charge:	0
Formula weight:	314.29 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-{[2-(fluorosulfonyl)ethyl]amino}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
OpenEye OEToolkits	2.0.7	8-(2-fluorosulfonylethylamino)-4-oxidanylidene-1~{H}-quinoline-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FS(=O)(=O)CCNc1cccc2c1NC=C(C2=O)C(=O)O
InChI	InChI	1.06	InChI=1S/C12H11FN2O5S/c13-21(19,20)5-4-14-9-3-1-2-7-10(9)15-6-8(11(7)16)12(17)18/h1-3,6,14H,4-5H2,(H,15,16)(H,17,18)
InChIKey	InChI	1.06	IOSKNPKLXSTGAI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1=CNc2c(NCC[S](F)(=O)=O)cccc2C1=O
SMILES	CACTVS	3.385	OC(=O)C1=CNc2c(NCC[S](F)(=O)=O)cccc2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)NCCS(=O)(=O)F)NC=C(C2=O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)NCCS(=O)(=O)F)NC=C(C2=O)C(=O)O

226262

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