ChemComp-OEU: N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: OEU
• 名称: 名称: N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide

BIRD information

• タイプ: ペプチド様 / 阻害剤
• ダウンロード: Molecular definition / Chemical definition / Family definition

別称

• N-{(2s)-1-[(2-Chlorobenzyl)amino]-1-Oxo-4-Phenylbutan-2-Yl}-N~2~-[3-(2-Methylphenyl)propanoyl]-L-Threoninamide (PubChem)

Annotation

• 分子機能: inhibitor of Proteasome, EC: 3.4.25.1EC: inhibitor of Proteasome, EC: 3.4.25.1 / 情報源: PubMed: 20875739

External info

• ChEMBL: 1271031
• PubChem: 52944410

Family

dipeptides with a P3 threonine residue as non-covalent protease inhibitors

N-{(2S)-1-[(2-CHLOROBENZYL)AMINO]-1-OXO-4-PHENYLBUTAN-2-YL}-N~2~-[3-(2-METHYLPHENYL)PROPANOYL]-L-THREONINAMIDE / 4-(BENZYLOXY)-N-[(2S,3R)-3-HYDROXY-1-{[(2S)-1-{[(3-METHYLTHIOPHEN-2-YL)METHYL]AMINO}-1-OXO-4-PHENYLBUTAN-2-YL]AMINO}-1-OXOBUTAN-2-YL]BENZAMIDE / N~4~-(2,2-DIMETHYLPROPYL)-N~1~-{(2S)-1-[(4-METHYLBENZYL)AMINO]-1-OXO-4-PHENYLBUTAN-2-YL}-N~2~-[(5-METHYL-1,2-OXAZOL-3-YL)CARBONYL]-L-ASPARTAMIDE / N-[(2S)-3-(3-TERT-BUTYL-1,2,4-OXADIAZOL-5-YL)-1-({(2S)-1-[(4-METHYLBENZYL)AMINO]-1-OXO-4-PHENYLBUTAN-2-YL}AMINO)-1-OXOPROPAN-2-YL]-5-METHYL-1,2-OXAZOLE-3-CARBOXAMIDE

Chemical information

組成

組成式: C₃₁H₃₆ClN₃O₄ / 原子数: 75 / 化学式量: 550.088 / 形式電荷: 0

その他

3oeu

02Q

THR

HPE

02R

タイプ: PEPTIDE-LIKE / PDB分類: HETAIN / 3文字コード: OEU / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3OEU / 子要素: 02Q, THR, HPE, 02R

履歴

作成	2011年6月17日

• 外部リンク: UniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: Clc1ccccc1CNC(=O)C(NC(=O)C(NC(=O)CCc2ccccc2C)C(O)C)CCc3ccccc3
• CACTVS 3.370: C[CH](O)[CH](NC(=O)CCc1ccccc1C)C(=O)N[CH](CCc2ccccc2)C(=O)NCc3ccccc3Cl
• OpenEye OEToolkits 1.7.2: Cc1ccccc1CCC(=O)NC(C(C)O)C(=O)NC(CCc2ccccc2)C(=O)NCc3ccccc3Cl

SMILES CANONICAL

• CACTVS 3.370: C[C@@H](O)[C@H](NC(=O)CCc1ccccc1C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccccc3Cl
• OpenEye OEToolkits 1.7.2: Cc1ccccc1CCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccccc3Cl

InChI

• InChI 1.03: InChI=1S/C31H36ClN3O4/c1-21-10-6-7-13-24(21)17-19-28(37)35-29(22(2)36)31(39)34-27(18-16-23-11-4-3-5-12-23)30(38)33-20-25-14-8-9-15-26(25)32/h3-15,22,27,29,36H,16-20H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)/t22-,27+,29+/m1/s1

InChIKey

• InChI 1.03: PBDVPZRRBJJONI-RVBRUHEGSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide
• OpenEye OEToolkits 1.7.2: (2S,3R)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxidanylidene-4-phenyl-butan-2-yl]-2-[3-(2-methylphenyl)propanoylamino]-3-oxidanyl-butanamide

PDBエントリ

全1件を表示しています

PDB-3oeu:
Structure of yeast 20S open-gate proteasome with Compound 24