BIRD-PRD_001093: D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-i...

基本情報

• 登録情報: データベース: 生物学的重要分子辞書 (BIRD) / ID: PRD_001093
• 状態: 状態: REF ONLY
• 名称: D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-isoleucinamide

BIRD information

• タイプ: ペプチド様 / トロンビン阻害剤
• ダウンロード: Molecular definition / Chemical definition / Family definition

別称

• D-Phe-Pro-D-Arg-Ile inhibitor (PDB)
• fPRI (PDB)

Annotation

• 分子機能: Inhibitor of Thrombin, EC: 3.4.21.5EC: Inhibitor of Thrombin, EC: 3.4.21.5 / 情報源: PubMed: 22457833

由来

• synthetic construct (人工物), :

External info

• BindingMoad: 3U8R

Family

DP-P-DR-DT based inhibitors

D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-D-threoninamide / D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-cysteinamide / D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-isoleucinamide

Chemical information

組成

組成式: C₂₆H₄₃N₈O₄ / 化学式量: 531.671

• その他: タイプ: peptide-like

履歴

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

詳細

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)NC(C(=O)N)C(C)CC)CCCNC(=[NH2+])\N)C2N(C(=O)C(N)Cc1ccccc1)CCC2
• CACTVS 3.370: CC[CH](C)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]1CCCN1C(=O)[CH](N)Cc2ccccc2)C(N)=O
• OpenEye OEToolkits 1.7.6: CCC(C)C(C(=O)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)N

SMILES CANONICAL

• CACTVS 3.370: CC[C@H](C)[C@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc2ccccc2)C(N)=O
• OpenEye OEToolkits 1.7.6: CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N

InChI

• InChI 1.03: InChI=1S/C26H42N8O4/c1-3-16(2)21(22(28)35)33-23(36)19(11-7-13-31-26(29)30)32-24(37)20-12-8-14-34(20)25(38)18(27)15-17-9-5-4-6-10-17/h4-6,9-10,16,18-21H,3,7-8,11-15,27H2,1-2H3,(H2,28,35)(H,32,37)(H,33,36)(H4,29,30,31)/p+1/t16-,18+,19+,20-,21-/m0/s1

InChIKey

• InChI 1.03: VPNBFWCPRFMOSM-MYGYKHERSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-isoleucinamide
• OpenEye OEToolkits 1.7.6: [azanyl-[[(4R)-5-[[(2S,3S)-1-azanyl-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-[[(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentyl]amino]methylidene]azanium

PDBエントリ

全1件を表示しています

PDB-3u8r:
Human thrombin complexed with D-Phe-Pro-D-Arg-Ile