ChemComp-BGD: N-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L-PHENYLALANIN...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: BGD
• 名称: 名称: N-benzoyl-L-glutamyl-[4-phosphono(difluoromethyl)]-L-phenylalanine-[4-phosphono(difluoro-methyl)]-L-phenylalanineamide; 別称: 4-BENZOYLAMINO-4-{1-{1-CARBAMOYL-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-BUTYRIC ACID; 日化辞名称: Bz-L-Glu-4-(ホスホノジフルオロメチル)-L-Phe-4-(ホスホノジフルオロメチル)-L-Phe-NH

Chemical information

組成

組成式: C₃₂H₃₄F₄N₄O₁₂P₂ / 原子数: 88 / 化学式量: 804.573 / 形式電荷: 0

その他

1lqf

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: BGD / モデル座標のPDB-ID: 1LQF

履歴

作成	2002年5月16日
記述子を修正	2011年6月4日
Modify synonyms	2021年3月1日

• 外部リンク: UniChem / ChemSpider / DrugBank / 日化辞 / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: FC(F)(c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)c2ccccc2)CCC(=O)O)Cc3ccc(cc3)C(F)(F)P(=O)(O)O)P(=O)(O)O
• CACTVS 3.341: NC(=O)[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[CH](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)c3ccccc3
• OpenEye OEToolkits 1.5.0: c1ccc(cc1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)NC(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)C(=O)N

SMILES CANONICAL

• CACTVS 3.341: NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)c3ccccc3
• OpenEye OEToolkits 1.5.0: c1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](Cc3ccc(cc3)C(F)(F)P(=O)(O)O)C(=O)N

InChI

• InChI 1.03: InChI=1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m0/s1

InChIKey

• InChI 1.03: UJIWNECQGQOIKP-SDHOMARFSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: N-(phenylcarbonyl)-L-alpha-glutamyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide
• OpenEye OEToolkits 1.5.0: (4S)-5-[[(2S)-1-[[(2S)-1-amino-3-[4-(difluoro-phosphono-methyl)phenyl]-1-oxo-propan-2-yl]amino]-3-[4-(difluoro-phosphono-methyl)phenyl]-1-oxo-propan-2-yl]amino]-4-benzamido-5-oxo-pentanoic acid

PDBエントリ

全1件を表示しています

PDB-1lqf:
Structure of PTP1b in Complex with a Peptidic Bisphosphonate Inhibitor