ChemComp-R4B: N-[(2S)-3-[(R)-(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: R4B
• 名称: 名称: N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-a; 別称: RXP470B

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

別称

• RXP470B (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

• PubChem: 70698422

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: C₃₁H₃₁BrClN₄O₆P / 原子数: 75 / 化学式量: 701.932 / 形式電荷: 0

その他

4gr0

0YL

ALA

ALA

NH2

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: R4B / 理論座標の詳細: Corina / モデル座標のPDB-ID: 4GR0 / 子要素: 0YL, ALA, ALA, NH2

履歴

作成	2012年10月4日
公開	2013年2月1日
Modify synonyms	2020年6月5日

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

詳細

SMILES

• ACDLabs 12.01: O=C(N)C(NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc4onc(c3ccc(c2cccc(Cl)c2)cc3)c4)C)C
• CACTVS 3.370: C[CH](NC(=O)[CH](C)NC(=O)[CH](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4)C(N)=O
• OpenEye OEToolkits 1.7.6: CC(C(=O)N)NC(=O)C(C)NC(=O)C(Cc1cc(no1)c2ccc(cc2)c3cccc(c3)Cl)CP(=O)(c4ccc(cc4)Br)O

SMILES CANONICAL

• CACTVS 3.370: C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4)C(N)=O
• OpenEye OEToolkits 1.7.6: C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(no1)c2ccc(cc2)c3cccc(c3)Cl)CP(=O)(c4ccc(cc4)Br)O

InChI

• InChI 1.03: InChI=1S/C31H31BrClN4O6P/c1-18(29(34)38)35-30(39)19(2)36-31(40)23(17-44(41,42)27-12-10-24(32)11-13-27)15-26-16-28(37-43-26)21-8-6-20(7-9-21)22-4-3-5-25(33)14-22/h3-14,16,18-19,23H,15,17H2,1-2H3,(H2,34,38)(H,35,39)(H,36,40)(H,41,42)/t18-,19-,23+/m0/s1

InChIKey

• InChI 1.03: LIUMDGLYGBIKBM-SFYKDHMMSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 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
• OpenEye OEToolkits 1.7.6: [(2S)-3-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxidanylidene-propyl]-(4-bromophenyl)phosphinic acid

PDBエントリ

全1件を表示しています

PDB-4gr0:
Crystal structure of the catalytic domain of Human MMP12 in complex with selective phosphinic inhibitor RXP470B