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概要配置情報関連するPDBエントリー

YNQ

概要
表記:(2P)-2-{3-[(4R)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl]phenyl}-1H-benzimidazole-4-carboxamide
組成式:C21 H16 F3 N7 O2
電荷:0
化学式量:455.393 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(2P)-2-{3-[(4R)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl]phenyl}-1H-benzimidazole-4-carboxamide
OpenEye OEToolkits2.0.72-[3-[[3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]-1~{H}-benzimidazole-4-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01NC(=O)c1cccc2[NH]c(nc12)c1cccc(c1)C(=O)N1Cc2nnc(n2CC1)C(F)(F)F
InChIInChI1.06InChI=1S/C21H16F3N7O2/c22-21(23,24)20-29-28-15-10-30(7-8-31(15)20)19(33)12-4-1-3-11(9-12)18-26-14-6-2-5-13(17(25)32)16(14)27-18/h1-6,9H,7-8,10H2,(H2,25,32)(H,26,27)
InChIKeyInChI1.06YRWQGHRMQBPXQI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NC(=O)c1cccc2[nH]c(nc12)c3cccc(c3)C(=O)N4CCn5c(C4)nnc5C(F)(F)F
SMILESCACTVS3.385NC(=O)c1cccc2[nH]c(nc12)c3cccc(c3)C(=O)N4CCn5c(C4)nnc5C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c4[nH]c5cccc(c5n4)C(=O)N
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c4[nH]c5cccc(c5n4)C(=O)N

224931

件を2024-09-11に公開中

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