ChemComp-UBY: 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: UBY
• 名称: 名称: N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-alanine; 日化辞名称: N-[(ベンジルオキシカルボニルアミノ)メチルホスホニル]-L-Leu-L-Ala-OH

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

• AC1NUTBD (PubChem)
• Carbobenzoxy-gly(p)-leu-ala, N-[(S)-({[(Benzyloxy)carbonyl]amino}methyl)(Hydroxy)phosphoryl]-L-Leucyl-L-Alanine (PubChem)
• UBTLN27 (PDB)
• ZG(p)LA (PubChem)

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/pdb3t74/pdb

External info

• PubChem: 5492580

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: C₁₈H₂₈N₃O₇P / 原子数: 57 / 化学式量: 429.405 / 形式電荷: 0

その他

3t74

PHQ

PGL

LEU

ALA

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: UBY / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3T74 / 子要素: PHQ, PGL, LEU, ALA

履歴

作成	2011年8月3日

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

詳細

SMILES

• ACDLabs 12.01: O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)C
• CACTVS 3.370: CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](C)C(O)=O
• OpenEye OEToolkits 1.7.2: CC(C)CC(C(=O)NC(C)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O

SMILES CANONICAL

• CACTVS 3.370: CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(O)=O
• OpenEye OEToolkits 1.7.2: C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O

InChI

• InChI 1.03: InChI=1S/C18H28N3O7P/c1-12(2)9-15(16(22)20-13(3)17(23)24)21-29(26,27)11-19-18(25)28-10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,19,25)(H,20,22)(H,23,24)(H2,21,26,27)/t13-,15-/m0/s1

InChIKey

• InChI 1.03: DVNAMUNBHDIPLR-ZFWWWQNUSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-alanine
• OpenEye OEToolkits 1.7.2: (2S)-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid

PDBエントリ

全1件を表示しています

PDB-3t74:
Thermolysin In Complex With UBTLN27