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概要配置情報関連するPDBエントリー

E9D

概要
表記:Heteroaryldihydropyrimidine tetramethylrodamine
別名:HAP-TAMRA
組成式:C51 H48 Cl F N8 O7
電荷:0
化学式量:939.428 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(2P)-4-{[4-(4-{[(2M,6M)-6-(2-chloro-4-fluorophenyl)-5-(methoxycarbonyl)-2-(pyridin-2-yl)pyrimidin-4-yl]methyl}piperazin-1-yl)-4-oxobutyl]carbamoyl}-2-{[4aP,9(9a)P]-6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl}benzoate
OpenEye OEToolkits2.0.74-[[4-[4-[[6-(2-chloranyl-4-fluoranyl-phenyl)-5-methoxycarbonyl-2-pyridin-2-yl-pyrimidin-4-yl]methyl]piperazin-1-yl]-4-oxidanylidene-butyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]benzoate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(OC)c1c(nc(nc1CN1CCN(CC1)C(=O)CCCNC(=O)c1cc(C=2c3ccc(cc3OC3=CC(\C=CC=23)=[N+](/C)C)N(C)C)c(cc1)C([O-])=O)c1ccccn1)c1ccc(F)cc1Cl
InChIInChI1.03InChI=1S/C51H48ClFN8O7/c1-58(2)32-13-17-36-42(27-32)68-43-28-33(59(3)4)14-18-37(43)45(36)38-25-30(11-15-34(38)50(64)65)49(63)55-20-8-10-44(62)61-23-21-60(22-24-61)29-41-46(51(66)67-5)47(35-16-12-31(53)26-39(35)52)57-48(56-41)40-9-6-7-19-54-40/h6-7,9,11-19,25-28H,8,10,20-24,29H2,1-5H3,(H-,55,63,64,65)
InChIKeyInChI1.03PZTNESDVJNEZKJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC(=O)c1c(CN2CCN(CC2)C(=O)CCCNC(=O)c3ccc(C([O-])=O)c(c3)C4=C5C=CC(C=C5Oc6cc(ccc46)N(C)C)=[N+](C)C)nc(nc1c7ccc(F)cc7Cl)c8ccccn8
SMILESCACTVS3.385COC(=O)c1c(CN2CCN(CC2)C(=O)CCCNC(=O)c3ccc(C([O-])=O)c(c3)C4=C5C=CC(C=C5Oc6cc(ccc46)N(C)C)=[N+](C)C)nc(nc1c7ccc(F)cc7Cl)c8ccccn8
SMILES_CANONICALOpenEye OEToolkits2.0.7CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)[O-])C(=O)NCCCC(=O)N5CCN(CC5)Cc6c(c(nc(n6)c7ccccn7)c8ccc(cc8Cl)F)C(=O)OC
SMILESOpenEye OEToolkits2.0.7CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)[O-])C(=O)NCCCC(=O)N5CCN(CC5)Cc6c(c(nc(n6)c7ccccn7)c8ccc(cc8Cl)F)C(=O)OC

225158

件を2024-09-18に公開中

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