ChemComp-MCA: METHYLMALONYL-COENZYME A

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: MCA
• 名称: 名称: methylmalonyl-coenzyme A

Chemical information

組成

組成式: C₂₅H₄₀N₇O₁₉P₃S / 原子数: 95 / 化学式量: 867.607 / 形式電荷: 0

その他

4req

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: MCA / モデル座標のPDB-ID: 4REQ

履歴

作成	1999年7月8日
記述子を修正	2011年6月4日

• 外部リンク: UniChem / ChemSpider / BindingDB / Brenda / ChEBI / DrugBank / LipidMaps / PubChem / SureChEMBL / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=C(O)C(C(=O)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
• CACTVS 3.341: C[CH](C(O)=O)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(=O)O)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: C[C@H](C(O)=O)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: C[C@H](C(=O)O)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/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13-,16-,17-,18+,22-/m1/s1

InChIKey

• InChI 1.03: MZFOKIKEPGUZEN-AGCMQPJKSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (3S,5R,9R,20R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name)
• OpenEye OEToolkits 1.5.0: (2R)-3-[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]ethylsulfanyl]-2-methyl-3-oxo-propanoic acid

PDBエントリ

全6件を表示しています

PDB-1on3:
Transcarboxylase 12S crystal structure: hexamer assembly and substrate binding to a multienzyme core (with methylmalonyl-coenzyme a and methylmalonic acid bound)

PDB-1on9:
Transcarboxylase 12S crystal structure: hexamer assembly and substrate binding to a multienzyme core (with hydrolyzed methylmalonyl-coenzyme a bound)

PDB-1xet:
Crystal structure of stilbene synthase from Pinus sylvestris, complexed with methylmalonyl CoA

PDB-3nyq:
Malonyl-CoA Ligase Ternary Product Complex with Methylmalonyl-CoA and AMP bound

PDB-4req:
Methylmalonyl-COA Mutase substrate complex

PDB-6wf7:
Methylmalonyl-CoA epimerase in complex with methylmalonyl-CoA and NH4+