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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:	N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine
組成式:	C21 H27 N5 O
電荷:	0
化学式量:	365.472 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	N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine
OpenEye OEToolkits	2.0.7	~{N}-methyl-~{N}-[[3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-methylpyrazol-4-yl)methanamine

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	Cn1cc(cn1)CN(C)Cc1nc(no1)C1(CCCC1)c1ccc(C)cc1
InChI	InChI	1.06	InChI=1S/C21H27N5O/c1-16-6-8-18(9-7-16)21(10-4-5-11-21)20-23-19(27-24-20)15-25(2)13-17-12-22-26(3)14-17/h6-9,12,14H,4-5,10-11,13,15H2,1-3H3
InChIKey	InChI	1.06	PYOPUXIDJFMOTI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1cnn(C)c1)Cc2onc(n2)C3(CCCC3)c4ccc(C)cc4
SMILES	CACTVS	3.385	CN(Cc1cnn(C)c1)Cc2onc(n2)C3(CCCC3)c4ccc(C)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)C2(CCCC2)c3nc(on3)CN(C)Cc4cnn(c4)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)C2(CCCC2)c3nc(on3)CN(C)Cc4cnn(c4)C

223532

件を2024-08-07に公開中

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