ChemComp-PDG: N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHY...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: PDG
• 名称: 名称: N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-glutamic acid; 別称: N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE

Chemical information

組成

組成式: C₁₃H₁₉N₂O₉P / 原子数: 44 / 化学式量: 378.272 / 形式電荷: 0

その他

1x2a

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: PDG / モデル座標のPDB-ID: 1X2A

履歴

作成	2005年4月25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 / ChEBI / DrugBank / PubChem / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)O
• CACTVS 3.341: Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCC(O)=O)C(O)=O)c1O
• OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCC(=O)O)C(=O)O)O

SMILES CANONICAL

• CACTVS 3.341: Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CCC(O)=O)C(O)=O)c1O
• OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CCC(=O)O)C(=O)O)O

InChI

• InChI 1.03: InChI=1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/t10-/m1/s1

InChIKey

• InChI 1.03: JMRKOGDJNHPMHS-SNVBAGLBSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-glutamic acid
• OpenEye OEToolkits 1.5.0: (2R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanedioic acid

PDBエントリ

全5件を表示しています

PDB-1x2a:
Crystal Structure of e.coli AspAT complexed with N-phosphopyridoxyl-D-glutamic acid

PDB-2gmu:
Crystal structure of E coli GDP-4-keto-6-deoxy-D-mannose-3-dehydratase complexed with PLP-glutamate ketimine intermediate

PDB-4ce5:
First crystal structure of an (R)-selective omega-transaminase from Aspergillus terreus

PDB-5k8b:
X-ray structure of KdnA, 8-amino-3,8-dideoxy-alpha-D-manno-octulosonate transaminase, from Shewanella oneidensis in the presence of the external aldimine with PLP and glutamate

PDB-8vr5:
crystal structure of the Pcryo_0618 aminotransferase from Psychrobacter cryohalolentis K5 in the presence of PMP and glutamate