ChemComp-UBZ: (2S)-2-({N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phos...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: UBZ
• 名称: 名称: (2S)-2-({N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl}amino)butanoic acid; 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-3-メチル-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

• UBTLN28 (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: DOI:10.2210/pdb3t87/pdb

External info

• PubChem: 57411962

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: C₁₉H₃₀N₃O₇P / 原子数: 60 / 化学式量: 443.431 / 形式電荷: 0

その他

3t87

PHQ

PGL

LEU

ABA

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: UBZ / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3T87 / 子要素: PHQ, PGL, LEU, ABA

履歴

作成	2011年8月3日

• 外部リンク: UniChem / ChemSpider / 日化辞 / 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)CC(C)C)CC
• CACTVS 3.370: CC[CH](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
• OpenEye OEToolkits 1.7.2: CCC(C(=O)O)NC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=1S/C19H30N3O7P/c1-4-15(18(24)25)21-17(23)16(10-13(2)3)22-30(27,28)12-20-19(26)29-11-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H,20,26)(H,21,23)(H,24,25)(H2,22,27,28)/t15-,16-/m0/s1

InChIKey

• InChI 1.03: MAJTVQOCKLWFFD-HOTGVXAUSA-N

SYSTEMATIC NAME

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

PDBエントリ

全1件を表示しています

PDB-3t87:
Thermolysin In Complex With UBTLN28