Chem
J-GLOBAL ID:200907002559737162   Nikkaji number:J690.382G

[D-Asp2,Dab(Tmg)5]dynorphin A(1-13)amide

[D-Asp2,Dab(Tmg)5]ジノルフィンA(1-13)アミド
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C80H136N28O16
Molecular formula furigana: C80-H136-N28-O16
Molecular weight: 1746.148
InChI: InChI=1S/C80H136N28O16/c1-9-47(4)64(75(123)102-57(27-19-38-93-79(89)90)76(124)108-40-20-28-61(108)74(122)101-53(24-14-16-35-82)69(117)104-58(41-46(2)3)72(120)97-52(65(84)113)23-13-15-34-81)105-71(119)55(26-18-37-92-78(87)88)99-68(116)54(25-17-36-91-77(85)86)98-70(118)56(33-39-94-80(106(5)6)107(7)8)100-73(121)59(43-48-21-11-10-12-22-48)96-62(110)45-95-67(115)60(44-63(111)112)103-66(114)51(83)42-49-29-31-50(109)32-30-49/h10-12,21-22,29-32,46-47,51-61,64,109H,9,13-20,23-28,33-45,81-83H2,1-8H3,(H2,84,113)(H,95,115)(H,96,110)(H,97,120)(H,98,118)(H,99,116)(H,100,121)(H,101,122)(H,102,123)(H,103,114)(H,104,117)(H,105,119)(H,111,112)(H4,85,86,91)(H4,87,88,92)(H4,89,90,93)/t47-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60+,61-,64-/m0/s1
InChI key: HSJUIWRUQLXYPS-ZKMIQVDASA-N
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCN=C(N(C)C)N(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N
Systematic name  (3):
  • L-Tyr-D-Asp-Gly-L-Phe-N4-[ビス(ジメチルアミノ)メチレン]-L-A2bu-L-Arg-L-Arg-L-Ile-L-Arg-L-Pro-L-Lys-L-Leu-L-Lys-NH2
  • (3R)-3-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-5-アミノ-1-{[(1S)-1-{[(1S)-5-アミノ-1-カルバモイルペンチル]カルバモイル}-3-メチルブチル]カルバモイル}ペンチル]カルバモイル}ピロリジン-1-イル]-5-カルバムイミドアミド-1-オキソペンタン-2-イル]カルバモイル}-2-メチルブチル]カルバモイル}-4-カルバムイミドアミドブチル]カルバモイル}-4-カルバムイミドアミドブチル]カルバモイル}-3-{[ビス(ジメチルアミノ)メチリデン]アミノ}プロピル]カルバモイル}-2-フェニルエチル]カルバモイル}メチル)カルバモイル]-3-[(2S)-2-アミノ-3-(4-ヒドロキシフェニル)プロパンアミド]プロパン酸
  • (3R)-3-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-{[bis(dimethylamino)methylidene]amino}propyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanoic acid
Other name (3):
  • [D-Asp2,Dab(Tmg)5]ジノルフィンA(1-13)アミド
  • [D-Asp2,Dab(Tmg)5]dynorphin A(1-13)amide
  • L-Tyr-D-Asp-Gly-L-Phe-N4-[Bis(dimethylamino)methylene]-L-A2bu-L-Arg-L-Arg-L-Ile-L-Arg-L-Pro-L-Lys-L-Leu-L-Lys-NH2
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