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概要配置情報関連するPDBエントリー

VKM

概要
表記:1-({3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6H-purin-6-one
組成式:C19 H17 F N6 O3
電荷:0
化学式量:396.375 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.011-({3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6H-purin-6-one
OpenEye OEToolkits2.0.71-[[3-[(3~{R},5~{R})-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-purin-6-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Cn5c4C(N(Cc3nc(C2CC(c1ccc(cc1)F)OC2)no3)C=Nc4nc5)=O
InChIInChI1.03InChI=1S/C19H17FN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
InChIKeyInChI1.03KVSPYEYQFMGJNK-GXTWGEPZSA-N
SMILES_CANONICALCACTVS3.385Cn1cnc2N=CN(Cc3onc(n3)[C@@H]4CO[C@H](C4)c5ccc(F)cc5)C(=O)c12
SMILESCACTVS3.385Cn1cnc2N=CN(Cc3onc(n3)[CH]4CO[CH](C4)c5ccc(F)cc5)C(=O)c12
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1cnc2c1C(=O)N(C=N2)Cc3nc(no3)[C@H]4C[C@@H](OC4)c5ccc(cc5)F
SMILESOpenEye OEToolkits2.0.7Cn1cnc2c1C(=O)N(C=N2)Cc3nc(no3)C4CC(OC4)c5ccc(cc5)F

223790

件を2024-08-14に公開中

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