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概要配置情報関連するPDBエントリー

L8D

概要
表記:(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
組成式:C23 H24 N6 O3
電荷:0
化学式量:432.475 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(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
OpenEye OEToolkits2.0.7(5~{S})-~{N}-[(3~{S})-7-methoxy-1-methyl-2-oxidanylidene-4,5-dihydro-3~{H}-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5~{H}-pyrrolo[1,2-b][1,2,4]triazole-2-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
SMILESACDLabs12.01c1c2c(cc(OC)n1)CCC(C(N2C)=O)NC(=O)c3nc5n(n3)C(c4ccccc4)CC5
InChIInChI1.03InChI=1S/C23H24N6O3/c1-28-18-13-24-20(32-2)12-15(18)8-9-16(23(28)31)25-22(30)21-26-19-11-10-17(29(19)27-21)14-6-4-3-5-7-14/h3-7,12-13,16-17H,8-11H2,1-2H3,(H,25,30)/t16-,17-/m0/s1
InChIKeyInChI1.03JXFYROJRZJPKTQ-IRXDYDNUSA-N
SMILES_CANONICALCACTVS3.385COc1cc2CC[C@H](NC(=O)c3nn4[C@@H](CCc4n3)c5ccccc5)C(=O)N(C)c2cn1
SMILESCACTVS3.385COc1cc2CC[CH](NC(=O)c3nn4[CH](CCc4n3)c5ccccc5)C(=O)N(C)c2cn1
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1c2cnc(cc2CC[C@@H](C1=O)NC(=O)c3nc4n(n3)[C@@H](CC4)c5ccccc5)OC
SMILESOpenEye OEToolkits2.0.7CN1c2cnc(cc2CCC(C1=O)NC(=O)c3nc4n(n3)C(CC4)c5ccccc5)OC

226262

件を2024-10-16に公開中

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