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概要配置情報関連するPDBエントリー

HAF

概要
表記:tert-butyl 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-4-oxidanylidene-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
組成式:C24 H33 N5 O3
電荷:0
化学式量:439.551 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.7~{tert}-butyl 3-methyl-2-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]-4-oxidanylidene-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C24H33N5O3/c1-24(2,3)32-23(31)29-14-19-20(15-29)26-22(28(5)21(19)30)25-18-11-17(12-27(4)13-18)16-9-7-6-8-10-16/h6-10,17-18H,11-15H2,1-5H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyInChI1.03WGOOEWVIQMHMCB-ZWKOTPCHSA-N
SMILES_CANONICALCACTVS3.385CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=NC4=C(CN(C4)C(=O)OC(C)(C)C)C(=O)N3C
SMILESCACTVS3.385CN1C[CH](C[CH](C1)c2ccccc2)NC3=NC4=C(CN(C4)C(=O)OC(C)(C)C)C(=O)N3C
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)(C)OC(=O)N1CC2=C(C1)N=C(N(C2=O)C)N[C@@H]3C[C@@H](CN(C3)C)c4ccccc4
SMILESOpenEye OEToolkits2.0.7CC(C)(C)OC(=O)N1CC2=C(C1)N=C(N(C2=O)C)NC3CC(CN(C3)C)c4ccccc4

222415

件を2024-07-10に公開中

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