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概要配置情報関連するPDBエントリー

JK0

概要
表記:N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-3-hydroxypropanamide
組成式:C27 H31 N3 O3
電荷:0
化学式量:445.553 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-3-hydroxypropanamide
OpenEye OEToolkits2.0.7~{N}-(4-~{tert}-butylphenyl)-3-oxidanyl-~{N}-[(1~{R})-2-oxidanylidene-2-[(phenylmethyl)amino]-1-pyridin-3-yl-ethyl]propanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CC(C)(C)c1ccc(cc1)N(C(=O)CCO)C(c1cccnc1)C(=O)NCc1ccccc1
InChIInChI1.06InChI=1S/C27H31N3O3/c1-27(2,3)22-11-13-23(14-12-22)30(24(32)15-17-31)25(21-10-7-16-28-19-21)26(33)29-18-20-8-5-4-6-9-20/h4-14,16,19,25,31H,15,17-18H2,1-3H3,(H,29,33)/t25-/m1/s1
InChIKeyInChI1.06IEQMNFUCIIDFPY-RUZDIDTESA-N
SMILES_CANONICALCACTVS3.385CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NCc2ccccc2)c3cccnc3)C(=O)CCO
SMILESCACTVS3.385CC(C)(C)c1ccc(cc1)N([CH](C(=O)NCc2ccccc2)c3cccnc3)C(=O)CCO
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NCc3ccccc3)C(=O)CCO
SMILESOpenEye OEToolkits2.0.7CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NCc3ccccc3)C(=O)CCO

226707

件を2024-10-30に公開中

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