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概要配置情報関連するPDBエントリー

889

概要

表記:	N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUTANAMIDE
組成式:	C19 H31 N5 O2
電荷:	0
化学式量:	361.482 Da
分子種別:	non-polymer

化合物名

プログラム	バージョン	表記
ACDLabs	10.04	N-{6,6-dimethyl-5-[(1-methylpiperidin-4-yl)carbonyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}-3-methylbutanamide
OpenEye OEToolkits	1.6.1	N-[6,6-dimethyl-5-(1-methylpiperidin-4-yl)carbonyl-1,4-dihydropyrrolo[4,3-d]pyrazol-3-yl]-3-methyl-butanamide

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	10.04	O=C(N2C(c1nnc(NC(=O)CC(C)C)c1C2)(C)C)C3CCN(C)CC3
SMILES_CANONICAL	CACTVS	3.352	CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C3CCN(C)CC3)C2(C)C
SMILES	CACTVS	3.352	CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C3CCN(C)CC3)C2(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	CC(C)CC(=O)Nc1c2c([nH]n1)C(N(C2)C(=O)C3CCN(CC3)C)(C)C
SMILES	OpenEye OEToolkits	1.6.1	CC(C)CC(=O)Nc1c2c([nH]n1)C(N(C2)C(=O)C3CCN(CC3)C)(C)C
InChI	InChI	1.03	InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
InChIKey	InChI	1.03	HUXYBQXJVXOMKX-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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