ChemComp-4RA: [(2R,3R,4R,5S,6R)-3-acetamido-6-methyl-5-[(E)-[2-methyl-3-oxidany...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 4RA
• 名称: 名称: [(2R,3R,4R,5S,6R)-3-acetamido-6-methyl-5-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate

Chemical information

組成

組成式: C₂₅H₃₆N₅O₂₀P₃ / 原子数: 89 / 化学式量: 819.496 / 形式電荷: 0

その他

4ztc

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 4RA / 理論座標の詳細: Corina / モデル座標のPDB-ID: 4ZTC

履歴

作成	2015年5月14日
Modify name	2015年6月3日
公開	2015年7月29日

• 外部リンク: UniChem / ZINC / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C1N(C=CC(N1)=O)C2OC(C(C2O)O)COP(O)(=O)OP(O)(=O)OC3C(NC(C)=O)C(O)C(C(O3)C)\N=C\c4c(O)c(C)ncc4COP(O)(O)=O
• CACTVS 3.385: C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](NC(C)=O)[CH](O)[CH]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O
• OpenEye OEToolkits 1.9.2: Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(OC(C(C2O)NC(=O)C)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)C)O

SMILES CANONICAL

• CACTVS 3.385: C[C@H]1O[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](NC(C)=O)[C@@H](O)[C@@H]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O
• OpenEye OEToolkits 1.9.2: Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)C)O

InChI

• InChI 1.03: InChI=1S/C25H36N5O20P3/c1-10-19(33)14(13(6-26-10)8-45-51(38,39)40)7-27-17-11(2)47-24(18(21(17)35)28-12(3)31)49-53(43,44)50-52(41,42)46-9-15-20(34)22(36)23(48-15)30-5-4-16(32)29-25(30)37/h4-7,11,15,17-18,20-24,33-36H,8-9H2,1-3H3,(H,28,31)(H,41,42)(H,43,44)(H,29,32,37)(H2,38,39,40)/b27-7+/t11-,15-,17-,18-,20-,21+,22-,23-,24-/m1/s1

InChIKey

• InChI 1.03: BKHPSAUTHKIVAK-OTBUILFPSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2R,3R,4R,5S,6R)-3-(acetylamino)-4-hydroxy-5-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
• OpenEye OEToolkits 1.9.2: [(2R,3R,4R,5S,6R)-3-acetamido-6-methyl-5-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate

PDBエントリ

全2件を表示しています

PDB-4ztc:
PglE Aminotransferase in complex with External Aldimine, Mutant K184A

PDB-7l7x:
X-ray structure of the Pcryo_0638 aminotransferase from Psychrobacter cryohalolentis