BIRD-PRD_000395: ACE-HAC-ARG-MAA-HAQ-SEL

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_000395
• 状態: 状態: REF ONLY
• 名称: ACE-HAC-ARG-MAA-HAQ-SEL

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

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: 4593629
• PubChem: 5497014

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: C₃₇H₅₈N₉O₈ / 化学式量: 756.912

• 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(C(=O)NC3C(=O)N2c1c(cccc1CC2C(=O)NC(CO)CO)CC3)C)CCCNC(=[NH2+])/N)CC4CCCCC4)C
• CACTVS 3.370: C[CH](N(C)C(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC1CCCCC1)NC(C)=O)C(=O)N[CH]2CCc3cccc4C[CH](N(C2=O)c34)C(=O)NC(CO)CO
• OpenEye OEToolkits 1.7.6: CC(C(=O)NC1CCc2cccc3c2N(C1=O)C(C3)C(=O)NC(CO)CO)N(C)C(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC4CCCCC4)NC(=O)C

SMILES CANONICAL

• CACTVS 3.370: C[C@H](N(C)C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@H]2CCc3cccc4C[C@H](N(C2=O)c34)C(=O)NC(CO)CO
• OpenEye OEToolkits 1.7.6: C[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@@H](C3)C(=O)NC(CO)CO)N(C)C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC4CCCCC4)NC(=O)C

InChI

• InChI 1.03: InChI=1S/C37H57N9O8/c1-21(32(50)43-28-15-14-24-11-7-12-25-18-30(46(31(24)25)36(28)54)34(52)42-26(19-47)20-48)45(3)35(53)27(13-8-16-40-37(38)39)44-33(51)29(41-22(2)49)17-23-9-5-4-6-10-23/h7,11-12,21,23,26-30,47-48H,4-6,8-10,13-20H2,1-3H3,(H,41,49)(H,42,52)(H,43,50)(H,44,51)(H4,38,39,40)/p+1

InChIKey

• InChI 1.03: UBDNQPJJUHGLOQ-UHFFFAOYSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: N-acetyl-3-cyclohexyl-L-alanyl-N~5~-[amino(iminio)methyl]-L-ornithyl-N-{(2S,5R)-2-[(1,3-dihydroxypropan-2-yl)carbamoyl]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-5-yl}-N~2~-methyl-L-alaninamide #

PDBエントリ

全1件を表示しています

PDB-1d5x:
X-RAY CRYSTAL STRUCTURE OF HLA-DR4 COMPLEXED WITH DIPEPTIDE MIMETIC AND SEB