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概要配置情報関連するPDBエントリー

ULG

概要

表記:	(1R)-4-(3,5-difluorophenoxy)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
組成式:	C16 H11 F5 O2
電荷:	0
化学式量:	330.249 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	(1R)-4-(3,5-difluorophenoxy)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
OpenEye OEToolkits	2.0.7	(1~{R})-4-[3,5-bis(fluoranyl)phenoxy]-7-(trifluoromethyl)-2,3-dihydro-1~{H}-inden-1-ol

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	FC(F)(F)c1ccc(c2c1C(O)CC2)Oc3cc(F)cc(c3)F
InChI	InChI	1.03	InChI=1S/C16H11F5O2/c17-8-5-9(18)7-10(6-8)23-14-4-2-12(16(19,20)21)15-11(14)1-3-13(15)22/h2,4-7,13,22H,1,3H2/t13-/m1/s1
InChIKey	InChI	1.03	WYQNGHURDXWRST-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1CCc2c(Oc3cc(F)cc(F)c3)ccc(c12)C(F)(F)F
SMILES	CACTVS	3.385	O[CH]1CCc2c(Oc3cc(F)cc(F)c3)ccc(c12)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1C(F)(F)F)[C@@H](CC2)O)Oc3cc(cc(c3)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1C(F)(F)F)C(CC2)O)Oc3cc(cc(c3)F)F

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件を2024-07-10に公開中

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