ChemComp-3HC: 3-HYDROXYBUTANOYL-COENZYME A

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 3HC
• 名称: 名称: 3-hydroxybutanoyl-coenzyme A / 別称: 3-HYDROXYBUTYRYL-COENZYME A; 日化辞名称: (S)-3-ヒドロキシブチリルコエンザイムA

Chemical information

組成

組成式: C₂₅H₄₂N₇O₁₈P₃S / 原子数: 96 / 化学式量: 853.623 / 形式電荷: 0

その他

1f12

タイプ: NON-POLYMER / PDB分類: HETAC / 3文字コード: 3HC / モデル座標のPDB-ID: 1F12

履歴

作成	2000年5月31日
記述子を修正	2011年6月4日
Modify synonyms	2020年6月5日

• 外部リンク: UniChem / ChemSpider / Brenda / ChEBI / HMDB / LipidMaps / Metabolights / 日化辞 / PubChem / SureChEMBL / ZINC / 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)CC(O)C
• CACTVS 3.341: C[CH](O)CC(=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(CC(=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)O

SMILES CANONICAL

• CACTVS 3.341: C[C@H](O)CC(=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(CC(=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)O

InChI

• InChI 1.03: InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1

InChIKey

• InChI 1.03: QHHKKMYHDBRONY-VKBDFPRVSA-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} (3S)-3-hydroxybutanethioate (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] 3-hydroxybutanethioate

PDBエントリ

全6件を表示しています

PDB-1f12:
L-3-HYDROXYACYL-COA DEHYDROGENASE COMPLEXED WITH 3-HYDROXYBUTYRYL-COA

PDB-3pvt:
The Phenylacetyl-CoA monooxygenase PaaAC subcomplex with 3-hydroxybutanoyl-CoA

PDB-3vbj:
Crystal Structure of AntD, an N-acyltransferase from Bacillus cereus in complex with dTDP and 3-hydroxybutyryl-CoA

PDB-4fnb:
Crystal structure of the Mtb enoyl CoA isomerase (Rv0632c) in complex with hydroxybutyrl CoA

PDB-4r3u:
Crystal structure of 2-Hydroxyisobutyryl-CoA Mutase

PDB-6zic:
CRYSTAL STRUCTURE OF RAT PEROXISOMAL MULTIFUNCTIONAL ENZYME TYPE-1 (RPMFE1) COMPLEXED WITH 3S-HYDROXYBUTANOYL-COA AND NADH