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概要配置情報関連するPDBエントリー

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概要

表記:	(6M)-3-hydroxy-4-oxo-6-[(4M)-4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-2-carboxylic acid
組成式:	C14 H8 F3 N5 O4
電荷:	0
化学式量:	367.24 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	(6M)-3-hydroxy-4-oxo-6-[(4M)-4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-2-carboxylic acid
OpenEye OEToolkits	2.0.7	3-oxidanyl-4-oxidanylidene-6-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]-1~{H}-pyridine-2-carboxylic 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	O=C(O)C=1NC(=CC(=O)C=1O)c1ccc(cc1C(F)(F)F)c1nnn[NH]1
InChI	InChI	1.06	InChI=1S/C14H8F3N5O4/c15-14(16,17)7-3-5(12-19-21-22-20-12)1-2-6(7)8-4-9(23)11(24)10(18-8)13(25)26/h1-4,24H,(H,18,23)(H,25,26)(H,19,20,21,22)
InChIKey	InChI	1.06	CTOQHZRTEVUPLN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1=C(O)C(=O)C=C(N1)c2ccc(cc2C(F)(F)F)c3[nH]nnn3
SMILES	CACTVS	3.385	OC(=O)C1=C(O)C(=O)C=C(N1)c2ccc(cc2C(F)(F)F)c3[nH]nnn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1c2[nH]nnn2)C(F)(F)F)C3=CC(=O)C(=C(N3)C(=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1c2[nH]nnn2)C(F)(F)F)C3=CC(=O)C(=C(N3)C(=O)O)O

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件を2024-11-13に公開中

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