BIRD-PRD_000480: HIRUDIN ANALOGUE

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_000480
• 状態: 状態: REF ONLY
• 名称: HIRUDIN ANALOGUE

BIRD information

• タイプ: オリゴペプチド / 抗凝固薬 / Antithrombotic

詳細

• DECAPEPTIDE

• ダウンロード: Molecular definition / Chemical definition

由来

• Synthetic (人工物), :

Chemical information

組成

組成式: C₆₈H₉₅N₁₁O₂₆S / 化学式量: 1514.605

• 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)O)CCC(=O)N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3N(C(=O)C(NC(=O)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)Cc1ccc(O)cc1)CCC(=O)O)CCC2)C(C)CC)CC(O)C3)CCC(=O)O)CCC(=O)O)Cc4ccc(cc4)CS(=O)(=O)O)CC5CCCCC5
• CACTVS 3.370: CC[CH](C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)CCC(O)=O)C(=O)N3C[CH](O)C[CH]3C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc4ccc(C[S](O)(=O)=O)cc4)C(=O)N[CH](CC5CCCCC5)C(=O)N[CH](CCC(N)=O)C(O)=O
• OpenEye OEToolkits 1.7.6: CCC(C)C(C(=O)N1CC(CC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2ccc(cc2)CS(=O)(=O)O)C(=O)NC(CC3CCCCC3)C(=O)NC(CCC(=O)N)C(=O)O)O)NC(=O)C4CCCN4C(=O)C(CCC(=O)O)NC(=O)C(Cc5ccc(cc5)O)NC(=O)CCC(=O)O

SMILES CANONICAL

• CACTVS 3.370: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(O)=O)C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc4ccc(C[S](O)(=O)=O)cc4)C(=O)N[C@@H](CC5CCCCC5)C(=O)N[C@@H](CCC(N)=O)C(O)=O
• OpenEye OEToolkits 1.7.6: CC[C@H](C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(cc2)CS(=O)(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CCC(=O)N)C(=O)O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5ccc(cc5)O)NC(=O)CCC(=O)O

InChI

• InChI 1.03: InChI=1S/C68H95N11O26S/c1-3-36(2)58(77-64(97)50-10-7-29-78(50)66(99)45(22-27-56(88)89)73-61(94)47(70-53(83)24-28-57(90)91)31-39-15-17-41(80)18-16-39)67(100)79-34-42(81)33-51(79)65(98)72-44(21-26-55(86)87)59(92)71-43(20-25-54(84)85)60(93)75-49(32-38-11-13-40(14-12-38)35-106(103,104)105)63(96)76-48(30-37-8-5-4-6-9-37)62(95)74-46(68(101)102)19-23-52(69)82/h11-18,36-37,42-51,58,80-81H,3-10,19-35H2,1-2H3,(H2,69,82)(H,70,83)(H,71,92)(H,72,98)(H,73,94)(H,74,95)(H,75,93)(H,76,96)(H,77,97)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,101,102)(H,103,104,105)/t36-,42+,43+,44+,45+,46+,47+,48+,49-,50+,51+,58+/m1/s1

InChIKey

• InChI 1.03: AMJRAFBJUWJWGF-HRJJQZFISA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-(3-carboxypropanoyl)-L-tyrosyl-L-alpha-glutamyl-L-prolyl-L-isoleucyl-(4S)-4-hydroxy-L-prolyl-L-alpha-glutamyl-L-alpha-glutamyl-4-(sulfomethyl)-L-phenylalanyl-3-cyclohexyl-L-alanyl-L-glutamine
• OpenEye OEToolkits 1.7.6: (2S)-5-azanyl-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentanoic acid

PDBエントリ

全6件を表示しています

PDB-1nzq:
D-Phe-Pro-Arg-Type Thrombin Inhibitor

PDB-1o0d:
Human Thrombin complexed with a d-Phe-Pro-Arg-type Inhibitor and a C-terminal Hirudin derived exo-site inhibitor

PDB-2a2x:
Orally Active Thrombin Inhibitors in Complex with Thrombin Inh12

PDB-2ank:
orally active thrombin inhibitors in complex with thrombin and an exosite decapeptide

PDB-2feq:
orally active thrombin inhibitors

PDB-2fes:
Orally active thrombin inhibitors