ChemComp-0ZW: N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[hydroxy(3-h...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0ZW
• 名称: 名称: N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide

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

• [(1R)-5-amino-1-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentyl]-(3-hydroxypropoxy)borinic acid (PubChem)

Annotation

• 分子機能: Inhibitor of BETA-TRYPSIN, EC: 3.4.21.4EC: Inhibitor of BETA-TRYPSIN, EC: 3.4.21.4 / 情報源: PubMed: 7599119

External info

• ChemSpider: 4450123
• PubChem: 5287827

Family

Tripeptide boronates esterified at the boron by alcohols

T-BUTOXY-ALA-VAL-BORO-LYS 1,3-PROPANEDIOL MONOESTER / T-BUTOXY-ALA-VAL-BORO-LYS ETHYL ESTER / T-BUTOXY-ALA-VAL-BORO-LYS METHYL ESTER

Chemical information

組成

組成式: C₂₁H₄₄BN₄O₇ / 原子数: 77 / 化学式量: 475.408 / 形式電荷: 1

その他

1btw

BOC

ALA

VAL

BLY

PDO

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0ZW / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1btw / モデル座標の詳細: not provided / 子要素: BOC, ALA, VAL, BLY, PDO

履歴

作成	2008年8月18日
記述子を修正	2011年6月4日

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

詳細

SMILES

• ACDLabs 10.04: O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(O)OCCCO)CCCC[NH3+])C(C)C)C
• CACTVS 3.341: CC(C)[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(=O)N[CH](CCCC[NH3+])B(O)OCCCO
• OpenEye OEToolkits 1.5.0: B(C(CCCC[NH3+])NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OC(C)(C)C)(O)OCCCO

SMILES CANONICAL

• CACTVS 3.341: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])B(O)OCCCO
• OpenEye OEToolkits 1.5.0: B([C@H](CCCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(O)OCCCO

InChI

• InChI 1.03: InChI=1S/C21H43BN4O7/c1-14(2)17(26-18(28)15(3)24-20(30)33-21(4,5)6)19(29)25-16(10-7-8-11-23)22(31)32-13-9-12-27/h14-17,27,31H,7-13,23H2,1-6H3,(H,24,30)(H,25,29)(H,26,28)/p+1/t15-,16-,17-/m0/s1

InChIKey

• InChI 1.03: JPOFXBAJTXFLAJ-ULQDDVLXSA-O

SYSTEMATIC NAME

• ACDLabs 10.04: N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide
• OpenEye OEToolkits 1.5.0: [(5R)-5-(hydroxy-(3-hydroxypropoxy)boranyl)-5-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentyl]azanium

PDBエントリ

全1件を表示しています

PDB-1btw:
Episelection: novel KI ~nanomolar inhibitors of serine proteases selected by binding or chemistry on an enzyme surface