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Summary Geometry Related PDB entries

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Summary

Name:	(5~{S})-9-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-10-one
Formula:	C19 H18 F2 N2 O2 S
Formal charge:	0
Formula weight:	376.42 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(5~{S})-9-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-10-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H18F2N2O2S/c1-12-6-9-26-17(12)16-10-19(25-22-16)7-3-8-23(18(19)24)11-13-14(20)4-2-5-15(13)21/h2,4-6,9H,3,7-8,10-11H2,1H3/t19-/m0/s1
InChIKey	InChI	1.06	GPXGFQYVEMPROU-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccsc1C2=NO[C@@]3(CCCN(Cc4c(F)cccc4F)C3=O)C2
SMILES	CACTVS	3.385	Cc1ccsc1C2=NO[C]3(CCCN(Cc4c(F)cccc4F)C3=O)C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccsc1C2=NO[C@]3(C2)CCCN(C3=O)Cc4c(cccc4F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccsc1C2=NOC3(C2)CCCN(C3=O)Cc4c(cccc4F)F

227344

数据于2024-11-13公开中

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