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概要配置情報関連するPDBエントリー

6BN

概要
表記:5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one
組成式:C26 H31 Cl2 N3 O5
電荷:0
化学式量:536.447 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.015,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one
OpenEye OEToolkits2.0.45,8-bis(chloranyl)-2-[(4-ethyl-6-methyl-2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]-7-[1-[(2~{R})-2-oxidanylpropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c12c(cc(c(c1C(=O)N(CC2)CC3=C(C=C(C)NC3=O)CC)Cl)OC4CCN(CC4)C(=O)C(O)C)Cl
InChIInChI1.03InChI=1S/C26H31Cl2N3O5/c1-4-16-11-14(2)29-24(33)19(16)13-31-10-7-18-20(27)12-21(23(28)22(18)26(31)35)36-17-5-8-30(9-6-17)25(34)15(3)32/h11-12,15,17,32H,4-10,13H2,1-3H3,(H,29,33)/t15-/m1/s1
InChIKeyInChI1.03KBXFBLWYHFRQAH-OAHLLOKOSA-N
SMILES_CANONICALCACTVS3.385CCC1=C(CN2CCc3c(Cl)cc(OC4CCN(CC4)C(=O)[C@@H](C)O)c(Cl)c3C2=O)C(=O)NC(=C1)C
SMILESCACTVS3.385CCC1=C(CN2CCc3c(Cl)cc(OC4CCN(CC4)C(=O)[CH](C)O)c(Cl)c3C2=O)C(=O)NC(=C1)C
SMILES_CANONICALOpenEye OEToolkits2.0.4CCC1=C(C(=O)NC(=C1)C)CN2CCc3c(cc(c(c3C2=O)Cl)OC4CCN(CC4)C(=O)[C@@H](C)O)Cl
SMILESOpenEye OEToolkits2.0.4CCC1=C(C(=O)NC(=C1)C)CN2CCc3c(cc(c(c3C2=O)Cl)OC4CCN(CC4)C(=O)C(C)O)Cl

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件を2024-07-10に公開中

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