ChemComp-UAG: URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLUTAMATE

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: UAG
• 名称: 名称: uridine-5'-diphosphate-N-acetylmuramoyl-L-alanine-D-glutamate

Chemical information

組成

組成式: C₂₈H₄₃N₅O₂₃P₂ / 原子数: 101 / 化学式量: 879.608 / 形式電荷: 0

その他

4uag

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

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 / Brenda / ChEBI / DrugBank / KEGG_Ligand / PubChem / ZINC / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=P(OC1OC(C(O)C(OC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)C)C)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
• CACTVS 3.341: C[CH](NC(=O)[CH](C)O[CH]1[CH](O)[CH](CO)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(=O)N[CH](CCC(O)=O)C(O)=O
• OpenEye OEToolkits 1.5.0: CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C

SMILES CANONICAL

• CACTVS 3.341: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O
• OpenEye OEToolkits 1.5.0: C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C

InChI

• InChI 1.03: InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1

InChIKey

• InChI 1.03: OJZCATPXPWFLHF-HPUCEMLMSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (2R)-2-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}pentanedioic acid (non-preferred name)
• OpenEye OEToolkits 1.5.0: (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid

PDBエントリ

全4件を表示しています

PDB-1e8c:
Structure of MurE the UDP-N-acetylmuramyl tripeptide synthetase from E. coli

PDB-2wtz:
MurE ligase of Mycobacterium Tuberculosis

PDB-2xja:
Structure of MurE from M.tuberculosis with dipeptide and ADP

PDB-4uag:
UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE LIGASE