ChemComp-3OE: 4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-methylthiophen...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 3OE
• 名称: 名称: 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

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

• 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 (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: 1269196
• PubChem: 52943040

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: C₃₄H₃₇N₃O₅S / 原子数: 80 / 化学式量: 599.74 / 形式電荷: 0

その他

3oev

02S

THR

HPE

02T

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

履歴

作成	2011年6月27日

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

詳細

SMILES

• ACDLabs 12.01: O=C(c2ccc(OCc1ccccc1)cc2)NC(C(=O)NC(C(=O)NCc3sccc3C)CCc4ccccc4)C(O)C
• CACTVS 3.370: C[CH](O)[CH](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[CH](CCc3ccccc3)C(=O)NCc4sccc4C
• OpenEye OEToolkits 1.7.2: Cc1ccsc1CNC(=O)C(CCc2ccccc2)NC(=O)C(C(C)O)NC(=O)c3ccc(cc3)OCc4ccccc4

SMILES CANONICAL

• CACTVS 3.370: C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4sccc4C
• OpenEye OEToolkits 1.7.2: Cc1ccsc1CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(cc3)OCc4ccccc4

InChI

• InChI 1.03: InChI=1S/C34H37N3O5S/c1-23-19-20-43-30(23)21-35-33(40)29(18-13-25-9-5-3-6-10-25)36-34(41)31(24(2)38)37-32(39)27-14-16-28(17-15-27)42-22-26-11-7-4-8-12-26/h3-12,14-17,19-20,24,29,31,38H,13,18,21-22H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/t24-,29+,31+/m1/s1

InChIKey

• InChI 1.03: ARBUDFCHDYTBDG-AVKNQKEWSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 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
• OpenEye OEToolkits 1.7.2: N-[(2S,3R)-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-phenylmethoxy-benzamide

PDBエントリ

全1件を表示しています

PDB-3oev:
Structure of yeast 20S open-gate proteasome with Compound 25