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概要配置情報関連するPDBエントリー

2IR

概要
表記:N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
組成式:C32 H37 F3 N6 O
電荷:0
化学式量:578.671 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,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
OpenEye OEToolkits2.0.7~{N},~{N}-dimethyl-2-[(3~{R})-3-[5-[2-(2-methyl-5-propan-2-yl-phenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CN(C)CCN1CCC(C1)n1cnc(c2ccc(cc2)C(F)(F)F)c1c1ccnc(Oc2cc(ccc2C)C(C)C)n1
InChIInChI1.03InChI=1S/C32H37F3N6O/c1-21(2)24-7-6-22(3)28(18-24)42-31-36-14-12-27(38-31)30-29(23-8-10-25(11-9-23)32(33,34)35)37-20-41(30)26-13-15-40(19-26)17-16-39(4)5/h6-12,14,18,20-21,26H,13,15-17,19H2,1-5H3/t26-/m1/s1
InChIKeyInChI1.03DVEBRKLPVWPNPS-AREMUKBSSA-N
SMILES_CANONICALCACTVS3.385CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[C@@H]5CCN(CCN(C)C)C5)c1
SMILESCACTVS3.385CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[CH]5CCN(CCN(C)C)C5)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1Oc2nccc(n2)c3c(ncn3[C@@H]4CCN(C4)CCN(C)C)c5ccc(cc5)C(F)(F)F)C(C)C
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1Oc2nccc(n2)c3c(ncn3C4CCN(C4)CCN(C)C)c5ccc(cc5)C(F)(F)F)C(C)C

223532

件を2024-08-07に公開中

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