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概要配置情報関連するPDBエントリー

FSY

概要

表記:	fevipiprant
別名:	(2-methyl-1-{[4-(methylsulfonyl)-2-(trifluoromethyl)phenyl]methyl}-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
組成式:	C19 H17 F3 N2 O4 S
電荷:	0
化学式量:	426.409 Da
分子種別:	NON-POLYMER

化合物名

プログラム	バージョン	表記
ACDLabs	12.01	(2-methyl-1-{[4-(methylsulfonyl)-2-(trifluoromethyl)phenyl]methyl}-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
OpenEye OEToolkits	2.0.6	2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]ethanoic acid

化合物記述子（線形表記）

種別	プログラム	バージョン	表記
SMILES	ACDLabs	12.01	OC(Cc1c3c(n(c1C)Cc2ccc(cc2C(F)(F)F)S(=O)(=O)C)nccc3)=O
InChI	InChI	1.03	InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)
InChIKey	InChI	1.03	GFPPXZDRVCSVNR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1n(Cc2ccc(cc2C(F)(F)F)[S](C)(=O)=O)c3ncccc3c1CC(O)=O
SMILES	CACTVS	3.385	Cc1n(Cc2ccc(cc2C(F)(F)F)[S](C)(=O)=O)c3ncccc3c1CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(c2cccnc2n1Cc3ccc(cc3C(F)(F)F)S(=O)(=O)C)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c2cccnc2n1Cc3ccc(cc3C(F)(F)F)S(=O)(=O)C)CC(=O)O

218853

件を2024-04-24に公開中

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