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概要配置情報関連するPDBエントリー

I50

概要
表記:N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide
組成式:C19 H21 Cl F3 N5 O2
電荷:0
化学式量:443.851 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04N-[2-(carbamimidamidooxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide
OpenEye OEToolkits1.5.0N-(2-carbamimidamidooxyethyl)-2-[6-chloro-3-[(2,2-difluoro-2-phenyl-ethyl)amino]-2-fluoro-phenyl]ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Clc1ccc(c(F)c1CC(=O)NCCONC(=[N@H])N)NCC(F)(F)c2ccccc2
SMILES_CANONICALCACTVS3.341NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccc2)ccc1Cl
SMILESCACTVS3.341NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccc2)ccc1Cl
SMILES_CANONICALOpenEye OEToolkits1.5.0[H]/N=C(/N)\NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccc2)(F)F)Cl
SMILESOpenEye OEToolkits1.5.0[H]N=C(N)NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccc2)(F)F)Cl
InChIInChI1.03InChI=1S/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)
InChIKeyInChI1.03DZEJHPMTDNDECN-UHFFFAOYSA-N

221716

件を2024-06-26に公開中

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