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Summary Geometry Related PDB entries

80V

Summary

Name:	4-[6-({4-[(fluorosulfonyl)oxy]phenyl}ethynyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl]-4-oxobutanoic acid
Formula:	C23 H22 F N O6 S
Formal charge:	0
Formula weight:	459.487 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[6-({4-[(fluorosulfonyl)oxy]phenyl}ethynyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl]-4-oxobutanoic acid
OpenEye OEToolkits	2.0.7	4-[6-[2-(4-fluorosulfonyloxyphenyl)ethynyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]-4-oxidanylidene-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FS(=O)(=O)Oc1ccc(cc1)C#Cc1ccc2c(c1)C(C)(C)CCN2C(=O)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C23H22FNO6S/c1-23(2)13-14-25(21(26)11-12-22(27)28)20-10-7-17(15-19(20)23)4-3-16-5-8-18(9-6-16)31-32(24,29)30/h5-10,15H,11-14H2,1-2H3,(H,27,28)
InChIKey	InChI	1.03	OJLXEIKKMUTWLF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CCN(C(=O)CCC(O)=O)c2ccc(cc12)C#Cc3ccc(O[S](F)(=O)=O)cc3
SMILES	CACTVS	3.385	CC1(C)CCN(C(=O)CCC(O)=O)c2ccc(cc12)C#Cc3ccc(O[S](F)(=O)=O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCN(c2c1cc(cc2)C#Cc3ccc(cc3)OS(=O)(=O)F)C(=O)CCC(=O)O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(c2c1cc(cc2)C#Cc3ccc(cc3)OS(=O)(=O)F)C(=O)CCC(=O)O)C

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数据于2024-07-10公开中

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