BIRD-PRD_000396: ACE-ALC-ARG-MPQ-MET-ALA-SER-TBG-NH2

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_000396
• 状態: 状態: REF ONLY
• 名称: ACE-ALC-ARG-MPQ-MET-ALA-SER-TBG-NH2

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

• (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-4-methylsulfanylbutanoyl]amino] propanoyl]amino]-3-hydroxypropanoyl]amino]-3,3-dimethylbutanamide (PubChem)
• Ac(Cha)Arg(MePhg)MetAlaSer(tLeu)-NH2 (ChemSpider)
• Ac-(Cha)R(MePhg)MAS(tLeu)-NH2 (ChemSpider)
• Ac-Cha-Arg-MePhg-Met-Ala-Ser-tLeu-NH2 (ChemSpider)
• N-{(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)(methyl)amino]-2-phenylacetyl}-L-methionyl-L-alanyl-L-seryl-3-methyl-L-valinamide (ChemSpider)

Annotation

• 分子機能: dipeptide mimetic inhibitor of MHC class II, inhibits superantigen binding to HLA-DR4 / 情報源: PubMed: 10841792

External info

• ChemSpider: 392760
• PubChem: 444996
• CAS: 285142-18-9

Family

Ac-(Cha)R(MeA) containing peptide analogs

ACE-HAC-ARG-MAA-HAQ-SEL / ACE-ALC-ARG-MPQ-MET-ALA-SER-TBG-NH2

Chemical information

組成

組成式: C₄₃H₇₂N₁₁O₉S / 化学式量: 919.165

• 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(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(c1ccccc1)N(C(=O)C(NC(=O)C(NC(=O)C)CC2CCCCC2)CCCNC(=[NH2+])/N)C)CCSC)C)CO)C(C)(C)C
• CACTVS 3.370: CSCC[CH](NC(=O)[CH](N(C)C(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC1CCCCC1)NC(C)=O)c2ccccc2)C(=O)N[CH](C)C(=O)N[CH](CO)C(=O)N[CH](C(N)=O)C(C)(C)C
• OpenEye OEToolkits 1.7.6: CC(C(=O)NC(CO)C(=O)NC(C(=O)N)C(C)(C)C)NC(=O)C(CCSC)NC(=O)C(c1ccccc1)N(C)C(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC2CCCCC2)NC(=O)C

SMILES CANONICAL

• CACTVS 3.370: CSCC[C@H](NC(=O)[C@@H](N(C)C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC1CCCCC1)NC(C)=O)c2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)(C)C
• OpenEye OEToolkits 1.7.6: C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N)C(C)(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](c1ccccc1)N(C)C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC2CCCCC2)NC(=O)C

InChI

• InChI 1.03: InChI=1S/C43H71N11O9S/c1-25(36(58)52-32(24-55)39(61)53-34(35(44)57)43(3,4)5)48-37(59)29(20-22-64-7)50-40(62)33(28-17-12-9-13-18-28)54(6)41(63)30(19-14-21-47-42(45)46)51-38(60)31(49-26(2)56)23-27-15-10-8-11-16-27/h9,12-13,17-18,25,27,29-34,55H,8,10-11,14-16,19-24H2,1-7H3,(H2,44,57)(H,48,59)(H,49,56)(H,50,62)(H,51,60)(H,52,58)(H,53,61)(H4,45,46,47)/p+1

InChIKey

• InChI 1.03: TUCXIPWOBWBJME-UHFFFAOYSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: N-{(2S)-2-[{N-acetyl-3-cyclohexyl-L-alanyl-N~5~-[amino(iminio)methyl]-L-ornithyl}(methyl)amino]-2-phenylacetyl}-L-methionyl-L-alanyl-L-seryl-3-methyl-L-valinamide
• OpenEye OEToolkits 1.7.6: [[[(4S)-4-[[(2S)-2-acetamido-3-cyclohexyl-propanoyl]amino]-5-[[(1S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-methyl-amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium

PDBエントリ

全1件を表示しています

PDB-1d6e:
CRYSTAL STRUCTURE OF HLA-DR4 COMPLEX WITH PEPTIDOMIMETIC AND SEB