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

基本情報

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

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

• UBTLN22 (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/pdb3t73/pdb

External info

• PubChem: 57411957

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: C₁₆H₂₆N₃O₅P / 原子数: 51 / 化学式量: 371.369 / 形式電荷: 0

その他

3t8d

PHQ

PGL

LNM

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: UBX / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3T8D / 子要素: PHQ, PGL, LNM

履歴

作成	2011年8月3日

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

詳細

SMILES

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

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=1S/C16H26N3O5P/c1-12(2)9-14(15(20)17-3)19-25(22,23)11-18-16(21)24-10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,20)(H,18,21)(H2,19,22,23)/t14-/m0/s1

InChIKey

• InChI 1.03: VZBGTFZRCJNJEQ-AWEZNQCLSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-methyl-L-leucinamide
• OpenEye OEToolkits 1.7.2: N-[(2S)-4-methyl-1-(methylamino)-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

PDBエントリ

全1件を表示しています

PDB-3t73:
Thermolysin In Complex With UBTLN22