BIRD-PRD_000824: SLKIDNED 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_000824
• 状態: 状態: REF ONLY
• 名称: SLKIDNED 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 1 / 情報源: PubMed: 21850718

由来

• Homo sapiens (ヒト), :

External info

• PubChem: 54765316

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: C₃₈H₆₃N₁₀O₁₆ / 化学式量: 915.964

• 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)CCC(=O)O)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](CCC(O)=O)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)CCC(=O)O)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](CCC(O)=O)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)CCC(=O)O)CC(=O)N)CC(=O)O

InChI

• InChI 1.03: InChI=1S/C38H62N10O16/c1-5-18(4)30-38(64)46-24(15-29(55)56)35(61)44-22(13-26(40)50)34(60)42-20(9-10-27(51)52)31(57)45-23(14-28(53)54)36(62)47-25(16-49)37(63)43-21(12-17(2)3)33(59)41-19(32(58)48-30)8-6-7-11-39/h17-25,30,49H,5-16,39H2,1-4H3,(H2,40,50)(H,41,59)(H,42,60)(H,43,63)(H,44,61)(H,45,57)(H,46,64)(H,47,62)(H,48,58)(H,51,52)(H,53,54)(H,55,56)/p+1/t18-,19?,20?,21?,22?,23?,24-,25?,30-/m0/s1

InChIKey

• InChI 1.03: IWOCGMWDCLGDRK-JXMQUJSMSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: cyclo(L-alpha-aspartyl-L-asparaginyl-L-alpha-glutamyl-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-(3-hydroxy-3-oxopropyl)-23-(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-3avk:
Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site