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概要配置情報関連するPDBエントリー

D29

概要

表記:	(Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol
組成式:	C13 H11 F6 N O S2
電荷:	0
化学式量:	375.353 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	(Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol
OpenEye OEToolkits	2.0.6	(1~{Z})-~{N}-[(~{E})-4-[3,5-bis(trifluoromethyl)phenyl]sulfinylbut-3-enyl]methanimidothioic 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	FC(F)(F)c1cc(S(=O)[C@H]=[C@H]CC\N=C/S)cc(c1)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C13H11F6NOS2/c14-12(15,16)9-5-10(13(17,18)19)7-11(6-9)23(21)4-2-1-3-20-8-22/h2,4-8H,1,3H2,(H,20,22)/b4-2+/t23-/m1/s1
InChIKey	InChI	1.03	LCTALRIGMZILGK-KFVKGYIZSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cc(cc(c1)C(F)(F)F)[S@](=O)/C=C/CCN=CS
SMILES	CACTVS	3.385	FC(F)(F)c1cc(cc(c1)C(F)(F)F)[S](=O)C=CCCN=CS
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1c(cc(cc1C(F)(F)F)S(=O)/C=C/CC/N=C\S)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	c1c(cc(cc1C(F)(F)F)S(=O)C=CCCN=CS)C(F)(F)F

218853

件を2024-04-24に公開中

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