BIRD-PRD_001095: N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-7-ethoxy-7-oxoheptanoyl...

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_001095
• 状態: 状態: REF ONLY
• 名称: N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-7-ethoxy-7-oxoheptanoyl]-L-glutaminyl-L-prolyl-L-leucine

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

Annotation

• 分子機能: covalent inhibitor of Protein-glutamine gamma-glutamyltransferase 2, EC: 2.3.2.13EC: covalent inhibitor of Protein-glutamine gamma-glutamyltransferase 2, EC: 2.3.2.13 / 情報源: DOI:10.2210/pdb3s3p/pdb

由来

• synthetic construct (人工物), :

External info

• PubChem: 56973514

Family

Gluten peptide based Michael-acceptor inhibitor

N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-7-ethoxy-7-oxoheptanoyl]-L-glutaminyl-L-prolyl-L-leucine / N-[(2R)-2-{[(benzyloxy)carbonyl]amino}-7-ethoxy-7-oxoheptanoyl]-L-valyl-L-prolyl-L-leucine / N-[(benzyloxy)carbonyl]-6-diazonio-5-oxo-L-norleucyl-L-valyl-L-prolyl-L-leucine

Chemical information

組成

組成式: C₃₃H₄₉N₅O₁₀ / 化学式量: 675.77

• 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)O)CC(C)C)C2N(C(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CCCCC(=O)OCC)CCC(=O)N)CCC2
• CACTVS 3.370: CCOC(=O)CCCC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CCC(N)=O)C(=O)N2CCC[CH]2C(=O)N[CH](CC(C)C)C(O)=O
• OpenEye OEToolkits 1.7.6: CCOC(=O)CCCCC(C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O)NC(=O)OCc2ccccc2

SMILES CANONICAL

• CACTVS 3.370: CCOC(=O)CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(O)=O
• OpenEye OEToolkits 1.7.6: CCOC(=O)CCCC[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)OCc2ccccc2

InChI

• InChI 1.03: InChI=1S/C33H49N5O10/c1-4-47-28(40)15-9-8-13-23(37-33(46)48-20-22-11-6-5-7-12-22)29(41)35-24(16-17-27(34)39)31(43)38-18-10-14-26(38)30(42)36-25(32(44)45)19-21(2)3/h5-7,11-12,21,23-26H,4,8-10,13-20H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,46)(H,44,45)/t23?,24?,25-,26?/m1/s1

InChIKey

• InChI 1.03: WKMVYKOIJYQCIN-JNLVHHEDSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-7-ethoxy-7-oxoheptanoyl]-L-glutaminyl-L-prolyl-L-leucine
• OpenEye OEToolkits 1.7.6: (2S)-2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-7-ethoxy-7-oxidanylidene-2-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoic acid

PDBエントリ

全1件を表示しています

PDB-3s3p:
Transglutaminase 2 in complex with a novel inhibitor