ChemComp-2Y3: N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 2Y3
• 名称: 名称: N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]-L-histidinamide; 日化辞名称: CP-72647

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

別称

• N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]-L-histidinamide (PDB)
• NME-CAL-HIS-PHE-BOC (PubChem)
• tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]amino]-3 -(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate (PubChem)

Annotation

• 分子機能: inhibitor of saccharopepsin, EC: 3.4.23.25EC: inhibitor of saccharopepsin, EC: 3.4.23.25 / 情報源: PubMed: 11061973

External info

• ChemSpider: 4883426
• PubChem: 6323453

Family

ALC_hydroxyethylene containing peptide-like inhibitor

CP-108,420 / CP-72,647 / CP81,198

Chemical information

組成

組成式: C₃₇H₅₈N₆O₆ / 原子数: 107 / 化学式量: 682.893 / 形式電荷: 0

その他

1fq7

BOC

PHE

HIS

MP0

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 2Y3 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1FQ7 / 子要素: BOC, PHE, HIS, MP0

履歴

作成	2010年11月10日
記述子を修正	2011年6月4日

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

詳細

SMILES

• ACDLabs 12.01: O=C(NC)C(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cncn2)CC3CCCCC3
• CACTVS 3.370: CNC(=O)[CH](CC(C)C)C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2[nH]cnc2)NC(=O)[CH](Cc3ccccc3)NC(=O)OC(C)(C)C
• OpenEye OEToolkits 1.7.0: CC(C)CC(CC(C(CC1CCCCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)O)C(=O)NC

SMILES CANONICAL

• CACTVS 3.370: CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C
• OpenEye OEToolkits 1.7.0: CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O)C(=O)NC

InChI

• InChI 1.03: InChI=1S/C37H58N6O6/c1-24(2)17-27(33(45)38-6)20-32(44)29(18-25-13-9-7-10-14-25)41-35(47)31(21-28-22-39-23-40-28)42-34(46)30(19-26-15-11-8-12-16-26)43-36(48)49-37(3,4)5/h8,11-12,15-16,22-25,27,29-32,44H,7,9-10,13-14,17-21H2,1-6H3,(H,38,45)(H,39,40)(H,41,47)(H,42,46)(H,43,48)/t27-,29+,30+,31+,32+/m1/s1

InChIKey

• InChI 1.03: REDPJRNIRCVACW-UGMRNKNYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]-L-histidinamide
• OpenEye OEToolkits 1.7.0: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate

PDBエントリ

全1件を表示しています

PDB-1fq7:
X-RAY STRUCTURE OF INHIBITOR CP-72,647 BOUND TO SACCHAROPEPSIN