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概要配置情報関連するPDBエントリー

8AO

概要
表記:(4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2 ,3-c]pyrazole-5-carbonitrile
別名:(S)-6-amino-4-(4'-(benzylsulfonyl)-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3 -c]pyrazole-5-carbonitrile
組成式:C31 H27 F3 N4 O3 S
電荷:0
化学式量:592.631 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.6(4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C31H27F3N4O3S/c1-18(2)30(26(16-35)28(36)41-29-27(30)19(3)37-38-29)23-13-22(14-24(15-23)31(32,33)34)21-9-11-25(12-10-21)42(39,40)17-20-7-5-4-6-8-20/h4-15,18H,17,36H2,1-3H3,(H,37,38)/t30-/m0/s1
InChIKeyInChI1.03PGTUNNBRJSLXTJ-PMERELPUSA-N
SMILES_CANONICALCACTVS3.385CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N
SMILESCACTVS3.385CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)Cc5ccccc5)C(C)C)C#N)N
SMILESOpenEye OEToolkits2.0.6Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)Cc5ccccc5)C(C)C)C#N)N

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件を2024-07-10に公開中

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