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概要配置情報関連するPDBエントリー

TS7

概要
表記:[(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
組成式:C30 H32 N2 O3
電荷:0
化学式量:468.587 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)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
OpenEye OEToolkits2.0.7[(1~{R})-6-oxidanyl-1-[4-(1-propylazetidin-3-yl)oxyphenyl]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
SMILESACDLabs12.01CCCN1CC(C1)Oc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChIInChI1.06InChI=1S/C30H32N2O3/c1-2-16-31-19-26(20-31)35-25-11-8-21(9-12-25)28-27-13-10-24(33)17-23(27)18-30(14-15-30)32(28)29(34)22-6-4-3-5-7-22/h3-13,17,26,28,33H,2,14-16,18-20H2,1H3/t28-/m1/s1
InChIKeyInChI1.06GPFZMYCFXRTLLF-MUUNZHRXSA-N
SMILES_CANONICALCACTVS3.385CCCN1CC(C1)Oc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
SMILESCACTVS3.385CCCN1CC(C1)Oc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCN1CC(C1)Oc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
SMILESOpenEye OEToolkits2.0.7CCCN1CC(C1)Oc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

222415

件を2024-07-10に公開中

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