ChemComp-01K: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonoox...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 01K
• 名称: 名称: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate; 別称: Lysine-COENZYME A derivative

Chemical information

組成

組成式: C₃₁H₅₃N₁₀O₁₉P₃S / 原子数: 117 / 化学式量: 994.794 / 形式電荷: 0

その他

3biy

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 01K / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3BIY

履歴

作成	2007年12月13日
aromatic_flag"を修正	2011年6月4日
記述子を修正	2011年6月4日
Modify synonyms	2021年3月1日

• 外部リンク: UniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=C(N)C(NC(=O)C)CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
• CACTVS 3.341: CC(=O)N[CH](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(N)=O
• OpenEye OEToolkits 1.5.0: CC(=O)NC(CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)N

SMILES CANONICAL

• CACTVS 3.341: CC(=O)N[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(N)=O
• OpenEye OEToolkits 1.5.0: CC(=O)N[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)N

InChI

• InChI 1.03: InChI=1S/C31H53N10O19P3S/c1-17(42)40-18(27(33)47)6-4-5-8-34-21(44)13-64-11-10-35-20(43)7-9-36-29(48)25(46)31(2,3)14-57-63(54,55)60-62(52,53)56-12-19-24(59-61(49,50)51)23(45)30(58-19)41-16-39-22-26(32)37-15-38-28(22)41/h15-16,18-19,23-25,30,45-46H,4-14H2,1-3H3,(H2,33,47)(H,34,44)(H,35,43)(H,36,48)(H,40,42)(H,52,53)(H,54,55)(H2,32,37,38)(H2,49,50,51)/t18-,19-,23-,24-,25+,30-/m1/s1

InChIKey

• InChI 1.03: YGZKIOPJGFQDSR-VLHHDIFDSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate
• OpenEye OEToolkits 1.5.0: [[(3R)-4-[[3-[2-[2-[[(5R)-5-acetamido-6-amino-6-oxo-hexyl]amino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

PDBエントリ

全6件を表示しています

PDB-3biy:
Crystal structure of p300 histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA

PDB-4bhw:
Structural basis for autoinhibition of the acetyltransferase activity of p300

PDB-6gyr:
Transcription factor dimerization activates the p300 acetyltransferase

PDB-8cna:
Crystal structure of CREBBP-R1446C histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA

PDB-8cnd:
Crystal structure of CREBBP-Y1482N histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA

PDB-9h02:
Crystal structure of human CREBBP histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA