ChemComp-CO6: ISOBUTYRYL-COENZYME A

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: CO6
• 名称: 名称: isobutyryl-coenzyme A / 別称: IB-CO6 / 日化辞名称: イソブチリルCoA
• コメント: 抗生剤*YM

Chemical information

組成

組成式: C₂₅H₄₂N₇O₁₇P₃S / 原子数: 95 / 化学式量: 837.624 / 形式電荷: 0

• その他: タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: CO6

履歴

作成	2006年10月11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 / Brenda / ChEBI / HMDB / LipidMaps / Metabolights / NMRShiftDB / 日化辞 / PubChem / SureChEMBL / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C(C)C
• CACTVS 3.341: CC(C)C(=O)SCCNC(=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
• OpenEye OEToolkits 1.5.0: CC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O

SMILES CANONICAL

• CACTVS 3.341: CC(C)C(=O)SCCNC(=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
• OpenEye OEToolkits 1.5.0: CC(C)C(=O)SCCNC(=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

InChI

• InChI 1.03: InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1

InChIKey

• InChI 1.03: AEWHYWSPVRZHCT-NDZSKPAWSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 2-methylpropanethioate (non-preferred name)
• OpenEye OEToolkits 1.5.0: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 2-methylpropanethioate

PDBエントリ

全4件を表示しています

PDB-2ii5:
Crystal structure of a cubic core of the dihydrolipoamide acyltransferase (E2b) component in the branched-chain alpha-ketoacid dehydrogenase complex (BCKDC), Isobutyryl-Coenzyme A-bound form

PDB-5cjt:
Isobutyryl-CoA mutase fused with bound adenosylcobalamin, GDP, Mg (holo-IcmF/GDP), and substrate isobutyryl-coenzyme A

PDB-6mfd:
GphF GNAT-like decarboxylase in complex with isobutyryl-CoA

PDB-6vo5:
Crystal structure of Human histone acetytransferas 1 (HAT1) in complex with isobutryl-COA and K12A mutant variant of histone H4