BIRD-PRD_000819: SLKIDNLD peptide

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_000819
• 状態: 状態: REF ONLY
• 名称: SLKIDNLD peptide

BIRD information

• タイプ: 環状ペプチド / 酵素阻害剤
• ダウンロード: Molecular definition / Chemical definition / Family definition

Annotation

• 分子機能: inhibitor of LEDGF binding on HIV Integrase, class 2 / 情報源: PubMed: 21850718

由来

• Homo sapiens (ヒト), :

External info

• PubChem: 54765310

Family

peptide inhibitors binding at the LEDGF binding site

LEDGF peptide / ALKIDNLD peptide / SLKIDNMD peptide / ALKIDNMD peptide / SLKIDNED peptide / SRKIDNLD peptide / SHKIDNLD peptide / SLKIDNLD peptide / ATKIDNLD peptide

Chemical information

組成

組成式: C₃₉H₆₇N₁₀O₁₄ / 化学式量: 900.008

• 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(O)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(=O)N)CC(=O)O)C(C)CC)CCCC[NH3+])CC(C)C)CO
• CACTVS 3.370: CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(C)C)NC(=O)[CH](CO)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O
• OpenEye OEToolkits 1.7.6: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])CC(C)C)CO)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O

SMILES CANONICAL

• CACTVS 3.370: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O
• OpenEye OEToolkits 1.7.6: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])CC(C)C)CO)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O

InChI

• InChI 1.03: InChI=1S/C39H66N10O14/c1-7-20(6)31-39(63)47-26(16-30(54)55)36(60)45-24(14-28(41)51)35(59)43-23(13-19(4)5)34(58)46-25(15-29(52)53)37(61)48-27(17-50)38(62)44-22(12-18(2)3)33(57)42-21(32(56)49-31)10-8-9-11-40/h18-27,31,50H,7-17,40H2,1-6H3,(H2,41,51)(H,42,57)(H,43,59)(H,44,62)(H,45,60)(H,46,58)(H,47,63)(H,48,61)(H,49,56)(H,52,53)(H,54,55)/p+1/t20-,21-,22?,23?,24?,25?,26-,27?,31-/m0/s1

InChIKey

• InChI 1.03: ZANNBUCQNNSRGM-QWCUEYDXSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: cyclo(L-alpha-aspartyl-L-asparaginyl-L-leucyl-L-alpha-aspartyl-L-seryl-L-leucyl-6-ammonio-L-norleucyl-L-isoleucyl)
• OpenEye OEToolkits 1.7.6: 4-[(2S,5S,8S,11S,14S,17S,20S,23S)-11-(2-azanyl-2-oxidanylidene-ethyl)-5-[(2S)-butan-2-yl]-20-(hydroxymethyl)-8,17-bis(2-hydroxy-2-oxoethyl)-14,23-bis(2-methylpropyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butylazanium

PDBエントリ

全1件を表示しています

PDB-3avb:
Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site