ChemComp-0PK: N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydrox...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0PK
• 名称: 名称: N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine; 別称: ZFPLA; 日化辞名称: N-[[(R)-α-(ベンジルオキシカルボニルアミノ)フェネチル]ホスホニル]-L-Leu-L-Ala-OH

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

• Carbobenzoxy-phe(p)-leu-ala (PubChem, ChemSpider)
• Carbobenzoxy-phenylalanyl(p)-leucyl-alanine (PubChem, ChemSpider)
• ZF(p)LA (PubChem, ChemSpider)
• ZFPLA (PDB)

Annotation

• 分子機能: Inhibitor of Thermolysin, EC: 3.4.24.27EC: Inhibitor of Thermolysin, EC: 3.4.24.27 / 情報源: PubMed: 3442675

External info

• Beilstein: 6580399
• ChemIDplus: 110786000
• ChemSpider: 4591060
• PubChem: 5492587
• CAS: 110786-00-0
• [MeSH_Unique_ID] MeSH: C066983

Family

PHOSPHONAMIDATE containing peptide inhibitors

N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-alanyl-L-leucine / N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine / N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-phenylalanyl-L-leucine / CBZ-GLY-P-LEU-LEU (ZGPLL) / CBZ-GLYP-(O)-LEU-LEU (ZGP(O)LL) / CBZ-PHE-P-LEU-ALA (ZFPLA) / N-[(S)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-N-METHYL-L-LEUCINAMIDE / N-[(S)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-L-LEUCYL-L-ALANINE / (2S)-2-({N-[(R)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-L-LEUCYL}AMINO)BUTANOIC ACID / N-[(R)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-L-LEUCYL-L-NORVALINE / N-[(S)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-L-LEUCYL-L-ISOLEUCINE / N-[(R)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-N-ETHYL-L-LEUCINAMIDE / N-[(R)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-L-LEUCYLGLYCINE / N-[(S)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-L-LEUCYL-L-VALINE

Chemical information

組成

組成式: C₂₅H₃₄N₃O₇P / 原子数: 70 / 化学式量: 519.527 / 形式電荷: 0

その他

4tmn

PHQ

PPH

LEU

ALA

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0PK / 理論座標の詳細: Corina / モデル座標のPDB-ID: 4TMN / モデル座標の詳細: not provided / 子要素: PHQ, PPH, LEU, ALA

履歴

作成	2008年9月14日
aromatic_flag"を修正	2011年6月4日
記述子を修正	2011年6月4日
Modify synonyms	2021年3月1日

• 外部リンク: UniChem / ChemSpider / Brenda / CompTox / 日化辞 / PubChem / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=C(O)C(NC(=O)C(NP(=O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)CC(C)C)C
• CACTVS 3.341: CC(C)C[CH](N[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C)C(O)=O

SMILES CANONICAL

• CACTVS 3.341: CC(C)C[C@H](N[P@](O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(O)=O

InChI

• InChI 1.03: InChI=1S/C25H34N3O7P/c1-17(2)14-21(23(29)26-18(3)24(30)31)28-36(33,34)22(15-19-10-6-4-7-11-19)27-25(32)35-16-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H2,28,33,34)/t18-,21-,22+/m0/s1

InChIKey

• InChI 1.03: PREBTZMCCRSQJI-YUXAGFNASA-N

SYSTEMATIC NAME

• ACDLabs 10.04: N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine
• OpenEye OEToolkits 1.5.0: (2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-phenylmethoxycarbonylamino-ethyl]phosphoryl]amino]-4-methyl-pentanoyl]amino]propanoic acid

PDBエントリ

全2件を表示しています

PDB-4tmn:
SLOW-AND FAST-BINDING INHIBITORS OF THERMOLYSIN DISPLAY DIFFERENT MODES OF BINDING. CRYSTALLOGRAPHIC ANALYSIS OF EXTENDED PHOSPHONAMIDATE TRANSITION-STATE ANALOGUES

PDB-6y4i:
Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin