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概要配置情報関連するPDBエントリー

676

概要
表記:N-[(1S)-2-AMINO-1-PHENYLETHYL]-2-[(4S)-7-(2-FLUORO-4-PYRIDINYL)-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-4-YL]ACETAMIDE
組成式:C22 H22 F N5 O2
電荷:0
化学式量:407.441 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoropyridin-4-yl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide
OpenEye OEToolkits1.7.6N-[(1S)-2-azanyl-1-phenyl-ethyl]-2-[(4S)-7-(2-fluoranylpyridin-4-yl)-1-oxidanylidene-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]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
SMILESACDLabs12.01Fc4nccc(c1cn2c(c1)C(=O)NCC2CC(=O)NC(c3ccccc3)CN)c4
InChIInChI1.03InChI=1S/C22H22FN5O2/c23-20-9-15(6-7-25-20)16-8-19-22(30)26-12-17(28(19)13-16)10-21(29)27-18(11-24)14-4-2-1-3-5-14/h1-9,13,17-18H,10-12,24H2,(H,26,30)(H,27,29)/t17-,18+/m0/s1
InChIKeyInChI1.03MCZCAWWHZGEUFE-ZWKOTPCHSA-N
SMILES_CANONICALCACTVS3.385NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(cn12)c3ccnc(F)c3)c4ccccc4
SMILESCACTVS3.385NC[CH](NC(=O)C[CH]1CNC(=O)c2cc(cn12)c3ccnc(F)c3)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)[C@@H](CN)NC(=O)C[C@H]2CNC(=O)c3n2cc(c3)c4ccnc(c4)F
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)C(CN)NC(=O)CC2CNC(=O)c3n2cc(c3)c4ccnc(c4)F

218500

件を2024-04-17に公開中

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