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PRD_000261

概要
名称:N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide
別名:N-tert-butyloxycarbonylalanylprolylvaline boronic acid
組成式:C17 H32 B N3 O6
電荷:0
化学式量:385.263
分子種別:peptide-like
ポリマー配列:BOC, ALA, PRO, B2V
非ポリマー要素:
BIRDクラス:Inhibitor
PDB中の表現:single molecule
Families:FAM_000134

プログラムバージョン表記
ACDLabs10.04N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide
OpenEye OEToolkits1.5.0[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]propyl]boronic acid

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(NC(B(O)O)C(C)C)C1N(C(=O)C(NC(=O)OC(C)(C)C)C)CCC1
SMILES_CANONICALCACTVS3.341CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C)B(O)O
SMILESCACTVS3.341CC(C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(=O)OC(C)(C)C)B(O)O
InChIInChI1.03InChI=1S/C17H32BN3O6/c1-10(2)13(18(25)26)20-14(22)12-8-7-9-21(12)15(23)11(3)19-16(24)27-17(4,5)6/h10-13,25-26H,7-9H2,1-6H3,(H,19,24)(H,20,22)/t11-,12-,13-/m0/s1
InChIKeyInChI1.03VWVBZPYREZAAER-AVGNSLFASA-N

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件を2024-07-17に公開中

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