ChemComp-0PI: N-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9-phenyl-3,...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0PI
• 名称: 名称: N-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9-phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-L-leucine; 別称: ZGP(O)LL

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

• 2,7-Dioxa-4,10-diaza-6-phosphadodecan-12-oic acid, 6-hydroxy-8,11-bis(2-methylpropyl)-3,9-dioxo-1-phenyl-, 6-oxide, (8S,11S)-(9CI) (Scifinder)
• CBZ-PGL-OLE-LEU (PubChem)
• L-Leucine, N-[4-hydroxy-2-(2-methylpropyl)-1,7-dioxo-9-phenyl-3,8-dioxa-6-aza-4-phosphanon-1-yl]-, P-oxide, (S)- (Scifinder)
• ZGPLL (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: 3810156

External info

• ChemSpider: 396068
• PubChem: 449586

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: C₂₁H₃₃N₂O₈P / 原子数: 65 / 化学式量: 472.469 / 形式電荷: 0

その他

6tmn

PHQ

PGL

1LU

LEU

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0PI / 理論座標の詳細: Corina / モデル座標のPDB-ID: 6TMN / モデル座標の詳細: not provided / 子要素: PHQ, PGL, 1LU, LEU

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	2020年6月5日

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

詳細

SMILES

• ACDLabs 10.04: O=C(O)C(NC(=O)C(OP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)CC(C)C
• CACTVS 3.341: CC(C)C[CH](NC(=O)[CH](CC(C)C)O[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O

SMILES CANONICAL

• CACTVS 3.341: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)O[P@](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O

InChI

• InChI 1.03: InChI=1S/C21H33N2O8P/c1-14(2)10-17(20(25)26)23-19(24)18(11-15(3)4)31-32(28,29)13-22-21(27)30-12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t17-,18-/m0/s1

InChIKey

• InChI 1.03: WPUXZWKBJRFUJC-ROUUACIJSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: N-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9-phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-L-leucine
• OpenEye OEToolkits 1.5.0: (2S)-2-[[(2S)-2-(hydroxy-(phenylmethoxycarbonylaminomethyl)phosphoryl)oxy-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid

PDBエントリ

全1件を表示しています

PDB-6tmn:
Structures of two thermolysin-inhibitor complexes that differ by a single hydrogen bond