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概要配置情報関連するPDBエントリー

VM9

概要
表記:(6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine
組成式:C29 H31 Cl F5 N7 O
電荷:0
化学式量:624.048 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(6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine
OpenEye OEToolkits2.0.76-[6-chloranyl-4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01FC1CC2(CCCN2C1)COc1nc2c(F)c(c3nc(N)cc(C)c3C(F)(F)F)c(Cl)cc2c(n1)N1CC2CCC(N2)C1
InChIInChI1.06InChI=1S/C29H31ClF5N7O/c1-14-7-20(36)38-25(22(14)29(33,34)35)21-19(30)8-18-24(23(21)32)39-27(40-26(18)41-11-16-3-4-17(12-41)37-16)43-13-28-5-2-6-42(28)10-15(31)9-28/h7-8,15-17,37H,2-6,9-13H2,1H3,(H2,36,38)/t15-,16-,17+,28+/m1/s1
InChIKeyInChI1.06YODMLRHFGATDGU-SBYGXYMLSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(N)nc(c2c(Cl)cc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N6C[C@@H]7CC[C@H](C6)N7)c1C(F)(F)F
SMILESCACTVS3.385Cc1cc(N)nc(c2c(Cl)cc3c(nc(OC[C]45CCCN4C[CH](F)C5)nc3c2F)N6C[CH]7CC[CH](C6)N7)c1C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4C[C@H]5CC[C@@H](C4)N5)OC[C@@]67CCCN6C[C@@H](C7)F)Cl)N
SMILESOpenEye OEToolkits2.0.7Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CC5CCC(C4)N5)OCC67CCCN6CC(C7)F)Cl)N

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件を2024-07-17に公開中

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