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Summary Geometry Related PDB entries

QI0

Summary

Name:	Basmisanil
Synonyms:	[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone
Formula:	C21 H20 F N3 O5 S
Formal charge:	0
Formula weight:	445.464 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3
InChIKey	InChI	1.06	VCGRFBXVSFAGGA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(F)cc4
SMILES	CACTVS	3.385	Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(no1)c2ccc(cc2)F)COc3ccc(cn3)C(=O)N4CCS(=O)(=O)CC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(no1)c2ccc(cc2)F)COc3ccc(cn3)C(=O)N4CCS(=O)(=O)CC4

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