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Summary Geometry Related PDB entries

8GJ

Summary

Name:	(2R)-4-[4-(2-fluoro-4-methoxyphenyl)-2-oxopyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
Formula:	C18 H21 F N2 O6 S
Formal charge:	0
Formula weight:	412.433 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-4-[4-(2-fluoro-4-methoxyphenyl)-2-oxopyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
OpenEye OEToolkits	2.0.6	(2~{R})-4-[4-(2-fluoranyl-4-methoxy-phenyl)-2-oxidanylidene-pyridin-1-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(c1ccc(cc1F)OC)=CC(N(C=C2)CCC(C)(S(C)(=O)=O)C(NO)=O)=O
InChI	InChI	1.03	InChI=1S/C18H21FN2O6S/c1-18(17(23)20-24,28(3,25)26)7-9-21-8-6-12(10-16(21)22)14-5-4-13(27-2)11-15(14)19/h4-6,8,10-11,24H,7,9H2,1-3H3,(H,20,23)/t18-/m1/s1
InChIKey	InChI	1.03	DNVUWHWBCMGQLU-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(c(F)c1)C2=CC(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)C=C2
SMILES	CACTVS	3.385	COc1ccc(c(F)c1)C2=CC(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)C=C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OC)(C(=O)NO)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.6	CC(CCN1C=CC(=CC1=O)c2ccc(cc2F)OC)(C(=O)NO)S(=O)(=O)C

224931

數據於2024-09-11公開中

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