BIRD-PRD_000854: DB6 peptide

基本情報

• 登録情報: データベース: 生物学的重要分子辞書 (BIRD) / ID: PRD_000854
• 状態: 状態: REF ONLY
• 名称: DB6 peptide

BIRD information

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

Annotation

• 分子機能: Inhibitor of Endothiapepsin, EC: 3.4.23.22EC: Inhibitor of Endothiapepsin, EC: 3.4.23.22 / 情報源: PubMed: 22525752

External info

• PubChem: 56940713

Family

HSLFHFrFTP reduced peptide inhibitor

DB6 peptide

Chemical information

組成

組成式: C₅₇H₇₇N₁₃O₁₁ / 化学式量: 1120.302

• その他: タイプ: peptide-like

履歴

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

詳細

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(Cc1ccccc1)CNC(C(=O)NC(C(=O)N2C(C(=O)O)CCC2)C(O)C)Cc3ccccc3)Cc4[nH+]cnc4)Cc5ccccc5)CC(C)C)CO)C(N)Cc6[nH+]cnc6
• CACTVS 3.370: CC(C)C[CH](NC(=O)[CH](CO)NC(=O)[CH](N)Cc1c[nH]c[nH+]1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](Cc3c[nH]c[nH+]3)C(=O)N[CH](CN[CH](Cc4ccccc4)C(=O)N[CH]([CH](C)O)C(=O)N5CCC[CH]5C(O)=O)Cc6ccccc6
• OpenEye OEToolkits 1.7.6: CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)NC(Cc3ccccc3)CNC(Cc4ccccc4)C(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)O)NC(=O)C(CO)NC(=O)C(Cc6c[nH]c[nH+]6)N

SMILES CANONICAL

• CACTVS 3.370: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3c[nH]c[nH+]3)C(=O)N[C@H](CN[C@@H](Cc4ccccc4)C(=O)N[C@@H]([C@@H](C)O)C(=O)N5CCC[C@H]5C(O)=O)Cc6ccccc6
• OpenEye OEToolkits 1.7.6: C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc6c[nH]c[nH+]6)N)O

InChI

• InChI 1.03: InChI=1S/C57H75N13O11/c1-34(2)22-44(65-55(78)47(31-71)68-50(73)42(58)26-39-28-59-32-62-39)53(76)66-45(25-38-18-11-6-12-19-38)54(77)67-46(27-40-29-60-33-63-40)52(75)64-41(23-36-14-7-4-8-15-36)30-61-43(24-37-16-9-5-10-17-37)51(74)69-49(35(3)72)56(79)70-21-13-20-48(70)57(80)81/h4-12,14-19,28-29,32-35,41-49,61,71-72H,13,20-27,30-31,58H2,1-3H3,(H,59,62)(H,60,63)(H,64,75)(H,65,78)(H,66,76)(H,67,77)(H,68,73)(H,69,74)(H,80,81)/p+2

InChIKey

• InChI 1.03: VFAWUWUSVSPPEO-UHFFFAOYSA-P

SYSTEMATIC NAME

• ACDLabs 12.01: 3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-seryl-L-leucyl-L-phenylalanyl-N-[(2S)-1-{[(2S)-1-({(2R,3S)-1-[(2R)-2-carboxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl}amino)-1-oxo-3-phenylpropan-2-yl]amino}-3-phenylpropan-2-yl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide
• OpenEye OEToolkits 1.7.6: (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-phenyl-propyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidine-2-carboxylic acid

PDBエントリ

全1件を表示しています

PDB-3url:
Endothiapepsin-DB6 complex.