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概要配置情報関連するPDBエントリー

HKP

概要
表記:(7R)-8-cyclopentyl-7-(cyclopentylmethyl)-2-[(3,5-dichloro-4-hydroxyphenyl)amino]-5-methyl-7,8-dihydropteridin-6(5H)-one
組成式:C24 H29 Cl2 N5 O2
電荷:0
化学式量:490.425 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(7R)-8-cyclopentyl-7-(cyclopentylmethyl)-2-[(3,5-dichloro-4-hydroxyphenyl)amino]-5-methyl-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits2.0.6(7~{R})-2-[[3,5-bis(chloranyl)-4-oxidanyl-phenyl]amino]-8-cyclopentyl-7-(cyclopentylmethyl)-5-methyl-7~{H}-pteridin-6-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
SMILESACDLabs12.01c42c(N(C(C(CC1CCCC1)N2C3CCCC3)=O)C)cnc(n4)Nc5cc(Cl)c(c(c5)Cl)O
InChIInChI1.03InChI=1S/C24H29Cl2N5O2/c1-30-20-13-27-24(28-15-11-17(25)21(32)18(26)12-15)29-22(20)31(16-8-4-5-9-16)19(23(30)33)10-14-6-2-3-7-14/h11-14,16,19,32H,2-10H2,1H3,(H,27,28,29)/t19-/m1/s1
InChIKeyInChI1.03AEZJZTFWCDAUDF-LJQANCHMSA-N
SMILES_CANONICALCACTVS3.385CN1C(=O)[C@@H](CC2CCCC2)N(C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(Cl)c5)ncc14
SMILESCACTVS3.385CN1C(=O)[CH](CC2CCCC2)N(C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(Cl)c5)ncc14
SMILES_CANONICALOpenEye OEToolkits2.0.6CN1c2cnc(nc2N([C@@H](C1=O)CC3CCCC3)C4CCCC4)Nc5cc(c(c(c5)Cl)O)Cl
SMILESOpenEye OEToolkits2.0.6CN1c2cnc(nc2N(C(C1=O)CC3CCCC3)C4CCCC4)Nc5cc(c(c(c5)Cl)O)Cl

224931

件を2024-09-11に公開中

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