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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:	5-methyl-6-{[4-(trifluoromethyl)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
組成式:	C14 H11 F3 N4 S2
電荷:	0
化学式量:	356.389 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	5-methyl-6-{[4-(trifluoromethyl)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.4	5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-thieno[2,3-d]pyrimidine-2,4-diamine

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	c12sc(c(c1c(N)nc(n2)N)C)Sc3ccc(cc3)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C14H11F3N4S2/c1-6-9-10(18)20-13(19)21-11(9)23-12(6)22-8-4-2-7(3-5-8)14(15,16)17/h2-5H,1H3,(H4,18,19,20,21)
InChIKey	InChI	1.03	VWQMUQCLRMRITR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(Sc2ccc(cc2)C(F)(F)F)sc3nc(N)nc(N)c13
SMILES	CACTVS	3.385	Cc1c(Sc2ccc(cc2)C(F)(F)F)sc3nc(N)nc(N)c13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1c2c(nc(nc2sc1Sc3ccc(cc3)C(F)(F)F)N)N
SMILES	OpenEye OEToolkits	2.0.4	Cc1c2c(nc(nc2sc1Sc3ccc(cc3)C(F)(F)F)N)N

223166

件を2024-07-31に公開中

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