English 日本語简体中文繁體中文 한국어

✖

ﾒﾆｭｰ

RCSB PDB PDBe BMRB Adv. Search Search help

概要配置情報関連するPDBエントリー

W9B

概要

表記:	(2R)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
組成式:	C17 H23 F3 O4
電荷:	0
化学式量:	348.357 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	(2R)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
OpenEye OEToolkits	2.0.7	(2~{R})-2-(3,5-di~{tert}-butyl-2-oxidanyl-phenyl)-3,3,3-tris(fluoranyl)-2-oxidanyl-propanoic 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(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)(C(=O)O)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C17H23F3O4/c1-14(2,3)9-7-10(15(4,5)6)12(21)11(8-9)16(24,13(22)23)17(18,19)20/h7-8,21,24H,1-6H3,(H,22,23)/t16-/m1/s1
InChIKey	InChI	1.06	ZEMDUTKBHNQQIG-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1cc(c(O)c(c1)[C@@](O)(C(O)=O)C(F)(F)F)C(C)(C)C
SMILES	CACTVS	3.385	CC(C)(C)c1cc(c(O)c(c1)[C](O)(C(O)=O)C(F)(F)F)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)[C@@](C(=O)O)(C(F)(F)F)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(c(c1)C(C(=O)O)(C(F)(F)F)O)O)C(C)(C)C

223532

件を2024-08-07に公開中

PDB statistics

PDBj update info

Contact PDBj

numon