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概要配置情報関連するPDBエントリー

YW7

概要
表記:2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide
組成式:C33 H35 N3 O4
電荷:0
化学式量:537.649 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.012-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide
OpenEye OEToolkits2.0.72-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(~{S})-oxan-4-yl(phenyl)methyl]-7-(2-oxidanylpropan-2-yl)carbazole-4-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Cc1noc(C)c1c1cc2c(c(c1)C(N)=O)c1ccc(cc1n2C(c1ccccc1)C1CCOCC1)C(C)(C)O
InChIInChI1.03InChI=1S/C33H35N3O4/c1-19-29(20(2)40-35-19)23-16-26(32(34)37)30-25-11-10-24(33(3,4)38)18-27(25)36(28(30)17-23)31(21-8-6-5-7-9-21)22-12-14-39-15-13-22/h5-11,16-18,22,31,38H,12-15H2,1-4H3,(H2,34,37)/t31-/m1/s1
InChIKeyInChI1.03VTHVPYFGFCBBJH-WJOKGBTCSA-N
SMILES_CANONICALCACTVS3.385Cc1onc(C)c1c2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(ccc6c3c(c2)C(N)=O)C(C)(C)O
SMILESCACTVS3.385Cc1onc(C)c1c2cc3n([CH](C4CCOCC4)c5ccccc5)c6cc(ccc6c3c(c2)C(N)=O)C(C)(C)O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)[C@H](c5ccccc5)C6CCOCC6)C(C)(C)O)C(=O)N
SMILESOpenEye OEToolkits2.0.7Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)C(c5ccccc5)C6CCOCC6)C(C)(C)O)C(=O)N

223532

件を2024-08-07に公開中

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