ChemComp-1U4: N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 1U4
• 名称: 名称: N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-phenylalanyl-L-leucine

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

Annotation

• 分子機能: Inhibitor of Thermolysin, EC: 3.4.24.27EC: Inhibitor of Thermolysin, EC: 3.4.24.27 / 情報源: DOI:10.2210/pdb3fv4/pdb

External info

• ChEMBL: 1229784
• PubChem: 44608005

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: C₂₄H₃₂N₃O₇P / 原子数: 67 / 化学式量: 505.501 / 形式電荷: 0

その他

3fv4

PHQ

PGL

PHE

LEU

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 1U4 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3FV4 / 子要素: PHQ, PGL, PHE, LEU

履歴

作成	2009年1月27日
Modify subcomponent list	2011年3月28日
aromatic_flag"を修正	2011年6月4日
記述子を修正	2011年6月4日

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

詳細

SMILES

• ACDLabs 12.01: O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)Cc2ccccc2)CC(C)C
• CACTVS 3.370: CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)N[P](O)(=O)CNC(=O)OCc2ccccc2)C(O)=O
• OpenEye OEToolkits 1.7.0: CC(C)CC(C(=O)O)NC(=O)C(Cc1ccccc1)NP(=O)(CNC(=O)OCc2ccccc2)O

SMILES CANONICAL

• CACTVS 3.370: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N[P](O)(=O)CNC(=O)OCc2ccccc2)C(O)=O
• OpenEye OEToolkits 1.7.0: CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)N[P@](=O)(CNC(=O)OCc2ccccc2)O

InChI

• InChI 1.03: InChI=1S/C24H32N3O7P/c1-17(2)13-21(23(29)30)26-22(28)20(14-18-9-5-3-6-10-18)27-35(32,33)16-25-24(31)34-15-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)(H2,27,32,33)/t20-,21-/m0/s1

InChIKey

• InChI 1.03: XQFJAKNVSJXHDS-SFTDATJTSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-phenylalanyl-L-leucine
• OpenEye OEToolkits 1.7.0: (2S)-2-[[(2S)-2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid

PDBエントリ

全1件を表示しています

PDB-3fv4:
Thermolysin inhibition