BIRD-PRD_000825: ATKIDNLD 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_000825
• 状態: 状態: REF ONLY
• 名称: ATKIDNLD 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: 54765317

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: C₃₇H₆₃N₁₀O₁₄ / 化学式量: 871.955

• 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+])C(O)C)C
• CACTVS 3.370: CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](NC(=O)[CH](C)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)[CH](C)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+])C(C)O)C)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](NC(=O)[C@H](C)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)[C@@H](C)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+])[C@@H](C)O)C)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O

InChI

• InChI 1.03: InChI=1S/C37H62N10O14/c1-7-17(4)28-36(60)45-24(15-27(52)53)35(59)43-22(13-25(39)49)34(58)42-21(12-16(2)3)33(57)44-23(14-26(50)51)32(56)40-18(5)30(54)47-29(19(6)48)37(61)41-20(31(55)46-28)10-8-9-11-38/h16-24,28-29,48H,7-15,38H2,1-6H3,(H2,39,49)(H,40,56)(H,41,61)(H,42,58)(H,43,59)(H,44,57)(H,45,60)(H,46,55)(H,47,54)(H,50,51)(H,52,53)/p+1/t17-,18+,19-,20-,21-,22-,23-,24-,28-,29-/m0/s1

InChIKey

• InChI 1.03: ASGLXLCTCAGAKW-FEFMTTLZSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: cyclo(L-alanyl-L-threonyl-6-ammonio-L-norleucyl-L-isoleucyl-L-alpha-aspartyl-L-asparaginyl-L-leucyl-L-alpha-aspartyl)
• 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]-8,17-bis(2-hydroxy-2-oxoethyl)-20-methyl-14-(2-methylpropyl)-23-[(1R)-1-oxidanylethyl]-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-3avl:
Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site