ChemComp-R47: N-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlo...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: R47
• 名称: 名称: N-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alpha-glutamyl-L-alpha-glutamine; 別称: RXP470.1

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

• RXP470.1 (PDB)

Annotation

• 分子機能: inhibitor of Macrophage metalloelastase, EC: 3.4.24.65EC: inhibitor of Macrophage metalloelastase, EC: 3.4.24.65 / 情報源: PubMed: 23343195

External info

• BindingDB: 50265078
• CHEBI: 593537
• CHEMBL: 507420
• PubChem: 44580458

Family

phosphinic acid containing, zinc-binding metalloproteinase inhibitor

N-[(2S)-3-[(S)-(4-BROMOPHENYL)(HYDROXY)PHOSPHORYL]-2-{[3-(3'-CHLOROBIPHENYL-4-YL)-1,2-OXAZOL-5-YL]METHYL}PROPANOYL]-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMINE / N-[(2S)-3-[(R)-(4-BROMOPHENYL)(HYDROXY)PHOSPHORYL]-2-{[3-(3'-CHLOROBIPHENYL-4-YL)-1,2-OXAZOL-5-YL]METHYL}PROPANOYL]-L-ALANYL-L-ALANINAMIDE / N-{(2S)-3-[(S)-(4-BROMOPHENYL)(HYDROXY)PHOSPHORYL]-2-[(3-PHENYL-1,2-OXAZOL-5-YL)METHYL]PROPANOYL}-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMINE / N-{(2S)-3-[(R)-(4-BROMOPHENYL)(HYDROXY)PHOSPHORYL]-2-[(3-PHENYL-1,2-OXAZOL-5-YL)METHYL]PROPANOYL}-L-ALANYL-L-ALANINAMIDE

Chemical information

組成

組成式: C₃₅H₃₅BrClN₄O₁₀P / 原子数: 87 / 化学式量: 818.004 / 形式電荷: 0

その他

4gql

0YL

GLU

GLU

NH2

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: R47 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 4GQL / 子要素: 0YL, GLU, GLU, NH2

履歴

作成	2012年9月14日
公開	2013年2月1日
Modify synonyms	2021年3月1日

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

詳細

SMILES

• ACDLabs 12.01: O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc4onc(c3ccc(c2cccc(Cl)c2)cc3)c4)CCC(=O)O
• CACTVS 3.370: NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4
• OpenEye OEToolkits 1.7.6: c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)CC(CP(=O)(c4ccc(cc4)Br)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N

SMILES CANONICAL

• CACTVS 3.370: NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4
• OpenEye OEToolkits 1.7.6: c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)C[C@H](CP(=O)(c4ccc(cc4)Br)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N

InChI

• InChI 1.03: InChI=1S/C35H35BrClN4O10P/c36-24-8-10-27(11-9-24)52(49,50)19-23(34(47)40-29(13-15-32(44)45)35(48)39-28(33(38)46)12-14-31(42)43)17-26-18-30(41-51-26)21-6-4-20(5-7-21)22-2-1-3-25(37)16-22/h1-11,16,18,23,28-29H,12-15,17,19H2,(H2,38,46)(H,39,48)(H,40,47)(H,42,43)(H,44,45)(H,49,50)/t23-,28+,29+/m1/s1

InChIKey

• InChI 1.03: PTUCPHGSAFOJAU-MGONOCMRSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alpha-glutamyl-L-alpha-glutamine
• OpenEye OEToolkits 1.7.6: (4S)-5-azanyl-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-oxidanyl-phosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoic acid

PDBエントリ

全4件を表示しています

PDB-4gql:
Crystal structure of the catalytic domain of Human MMP12 in complex with selective phosphinic inhibitor RXP470.1

PDB-5czm:
Crystal structure of a mutated catalytic domain of Human MMP12 in complex with RXP470

PDB-5l79:
Crystal structure of MMP12 in complex with RXP470.1 conjugated with fluorophore Cy5,5 in space group P21212.

PDB-5l7f:
Crystal structure of MMP12 mutant K421A in complex with RXP470.1 conjugated with fluorophore Cy5,5 in space group P21.