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概要配置情報関連するPDBエントリー

TQF

概要
表記:[(1'R)-1'-{4-[(1-ethylazetidin-3-yl)oxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
組成式:C29 H30 N2 O3
電荷:0
化学式量:454.56 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[(1'R)-1'-{4-[(1-ethylazetidin-3-yl)oxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
OpenEye OEToolkits2.0.7[(1~{R})-1-[4-(1-ethylazetidin-3-yl)oxyphenyl]-6-oxidanyl-spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CCN1CC(C1)Oc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChIInChI1.06InChI=1S/C29H30N2O3/c1-2-30-18-25(19-30)34-24-11-8-20(9-12-24)27-26-13-10-23(32)16-22(26)17-29(14-15-29)31(27)28(33)21-6-4-3-5-7-21/h3-13,16,25,27,32H,2,14-15,17-19H2,1H3/t27-/m1/s1
InChIKeyInChI1.06KYSPUCBQKNTERK-HHHXNRCGSA-N
SMILES_CANONICALCACTVS3.385CCN1CC(C1)Oc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
SMILESCACTVS3.385CCN1CC(C1)Oc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN1CC(C1)Oc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
SMILESOpenEye OEToolkits2.0.7CCN1CC(C1)Oc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

223532

件を2024-08-07に公開中

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