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概要配置情報関連するPDBエントリー

GI8

概要
表記:(4~{S})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile
組成式:C24 H23 N5 O2 S
電荷:0
化学式量:445.537 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-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-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/C24H23N5O2S/c1-13(2)24(19(11-26)22(27)31-23-21(24)14(3)28-29-23)17-8-15(10-25)7-16(9-17)20-6-5-18(32-20)12-30-4/h5-9,13H,12,27H2,1-4H3,(H,28,29)/t24-/m0/s1
InChIKeyInChI1.03DRGJPMMQBOXCQB-DEOSSOPVSA-N
SMILES_CANONICALCACTVS3.385COCc1sc(cc1)c2cc(cc(c2)[C@@]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N
SMILESCACTVS3.385COCc1sc(cc1)c2cc(cc(c2)[C]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4)COC)C#N)C(C)C)C#N)N
SMILESOpenEye OEToolkits2.0.6Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc(s4)COC)C#N)C(C)C)C#N)N

222415

件を2024-07-10に公開中

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