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概要配置情報関連するPDBエントリー

UI9

概要
表記:2-chloro-N-{[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
組成式:C19 H17 Cl F N7 O3
電荷:0
化学式量:445.835 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-chloro-N-{[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
OpenEye OEToolkits2.0.72-chloranyl-~{N}-[[(5~{S})-3-[3-fluoranyl-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(NCC1CN(C(=O)O1)c1ccc(c2ccc(nc2)c2nn(C)nn2)c(F)c1)CCl
InChIInChI1.06InChI=1S/C19H17ClFN7O3/c1-27-25-18(24-26-27)16-5-2-11(8-22-16)14-4-3-12(6-15(14)21)28-10-13(31-19(28)30)9-23-17(29)7-20/h2-6,8,13H,7,9-10H2,1H3,(H,23,29)/t13-/m0/s1
InChIKeyInChI1.06VVZVMIYJLRPJQL-ZDUSSCGKSA-N
SMILES_CANONICALCACTVS3.385Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@H](CNC(=O)CCl)OC4=O
SMILESCACTVS3.385Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[CH](CNC(=O)CCl)OC4=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1nc(nn1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)CNC(=O)CCl
SMILESOpenEye OEToolkits2.0.7Cn1nc(nn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=O)CNC(=O)CCl

227344

件を2024-11-13に公開中

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