ChemComp-IN5: {1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY-METHYL-PYRIDIN-4-YLMETHYL)-A...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: IN5
• 名称: 名称: {1-[(3-hydroxy-methyl-5-phosphonooxy-methyl-pyridin-4-ylmethyl)-amino]-ethyl}-phosphonic acid

Chemical information

組成

組成式: C₁₀H₁₈N₂O₈P₂ / 原子数: 40 / 化学式量: 356.206 / 形式電荷: 0

その他

1bd0

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: IN5 / モデル座標のPDB-ID: 1BD0

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 / DrugBank / PubChem / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=P(O)(O)OCc1cnc(c(O)c1CNC(C)P(=O)(O)O)C
• CACTVS 3.341: C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
• OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)P(=O)(O)O)O

SMILES CANONICAL

• CACTVS 3.341: C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
• OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C)P(=O)(O)O)O

InChI

• InChI 1.03: InChI=1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m1/s1

InChIKey

• InChI 1.03: WHDCJKAOZPBUAY-SSDOTTSWSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: {(1R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl}phosphonic acid
• OpenEye OEToolkits 1.5.0: [(1R)-1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethyl]phosphonic acid

PDBエントリ

全4件を表示しています

PDB-1bd0:
ALANINE RACEMASE COMPLEXED WITH ALANINE PHOSPHONATE

PDB-2vd9:
The crystal structure of alanine racemase from Bacillus anthracis (BA0252) with bound L-Ala-P

PDB-4itx:
P113S mutant of E. coli Cystathionine beta-lyase MetC inhibited by reaction with L-Ala-P

PDB-4xbj:
Y274F alanine racemase from E. coli inhibited by l-ala-p