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概要配置情報関連するPDBエントリー

J18

概要
表記:[(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-{[2-(trifluoromethyl)phenyl]sulfonyl}-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
組成式:C30 H33 F3 N2 O3 S
電荷:0
化学式量:558.655 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[(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-{[2-(trifluoromethyl)phenyl]sulfonyl}-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
OpenEye OEToolkits2.0.6[(8~{R},9~{S},10~{S})-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c5(c1c(c(C)ccc1)C)ccc(C2C(CO)N3CCCCN(CC23)S(c4c(C(F)(F)F)cccc4)(=O)=O)cc5
InChIInChI1.03InChI=1S/C30H33F3N2O3S/c1-20-8-7-9-24(21(20)2)22-12-14-23(15-13-22)29-26-18-34(16-5-6-17-35(26)27(29)19-36)39(37,38)28-11-4-3-10-25(28)30(31,32)33/h3-4,7-15,26-27,29,36H,5-6,16-19H2,1-2H3/t26-,27+,29-/m0/s1
InChIKeyInChI1.03OOPXWKPIZJCPGQ-GKRYNVPLSA-N
SMILES_CANONICALCACTVS3.385Cc1cccc(c1C)c2ccc(cc2)[C@@H]3[C@@H](CO)N4CCCCN(C[C@@H]34)[S](=O)(=O)c5ccccc5C(F)(F)F
SMILESCACTVS3.385Cc1cccc(c1C)c2ccc(cc2)[CH]3[CH](CO)N4CCCCN(C[CH]34)[S](=O)(=O)c5ccccc5C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)c5ccccc5C(F)(F)F
SMILESOpenEye OEToolkits2.0.6Cc1cccc(c1C)c2ccc(cc2)C3C4CN(CCCCN4C3CO)S(=O)(=O)c5ccccc5C(F)(F)F

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件を2024-07-17に公開中

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