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Summary Geometry Related PDB entries

WP2

Summary

Name:	(5~{S})-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-one
Formula:	C18 H16 F2 N2 O2 S
Formal charge:	0
Formula weight:	362.394 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(5~{S})-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H16F2N2O2S/c1-11-5-8-25-16(11)15-9-18(24-21-15)6-7-22(17(18)23)10-12-13(19)3-2-4-14(12)20/h2-5,8H,6-7,9-10H2,1H3/t18-/m0/s1
InChIKey	InChI	1.06	LDAZTXWVKWXAJU-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccsc1C2=NO[C@@]3(CCN(Cc4c(F)cccc4F)C3=O)C2
SMILES	CACTVS	3.385	Cc1ccsc1C2=NO[C]3(CCN(Cc4c(F)cccc4F)C3=O)C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccsc1C2=NO[C@]3(C2)CCN(C3=O)Cc4c(cccc4F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccsc1C2=NOC3(C2)CCN(C3=O)Cc4c(cccc4F)F

227344

数据于2024-11-13公开中

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