ChemComp-KOO: N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-m...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: KOO
• 名称: 名称: N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N-(5-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}pent-4-yn-1-yl)-N-methyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide; 別称: AK2292

Chemical information

組成

組成式: C₅₂H₅₄F₂N₇O₁₀PS₂ / 原子数: 128 / 化学式量: 1070.127 / 形式電荷: 0

その他

7tva

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: KOO / 理論座標の詳細: Corina / モデル座標のPDB-ID: 7TVA

履歴

作成	2022年2月8日
公開	2023年2月15日

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

詳細

SMILES

• ACDLabs 12.01: O=P(O)(O)C(F)(F)c1cc2cc(sc2cc1)C(=O)NC(C(=O)N1CCCC1C(=O)N(CCC(=O)N(C)CCCC#Cc1cccc2C(=O)N(Cc21)C1CCC(=O)NC1=O)c1ccc(cc1)c1nccs1)C(C)(C)C
• CACTVS 3.385: CN(CCCC#Cc1cccc2C(=O)N(Cc12)[CH]3CCC(=O)NC3=O)C(=O)CCN(C(=O)[CH]4CCCN4C(=O)[CH](NC(=O)c5sc6ccc(cc6c5)C(F)(F)[P](O)(O)=O)C(C)(C)C)c7ccc(cc7)c8sccn8
• OpenEye OEToolkits 2.0.7: CC(C)(C)C(C(=O)N1CCCC1C(=O)N(CCC(=O)N(C)CCCC#Cc2cccc3c2CN(C3=O)C4CCC(=O)NC4=O)c5ccc(cc5)c6nccs6)NC(=O)c7cc8cc(ccc8s7)C(F)(F)P(=O)(O)O

SMILES CANONICAL

• CACTVS 3.385: CN(CCCC#Cc1cccc2C(=O)N(Cc12)[C@@H]3CCC(=O)NC3=O)C(=O)CCN(C(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)c5sc6ccc(cc6c5)C(F)(F)[P](O)(O)=O)C(C)(C)C)c7ccc(cc7)c8sccn8
• OpenEye OEToolkits 2.0.7: CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)N(C)CCCC#Cc2cccc3c2CN(C3=O)[C@@H]4CCC(=O)NC4=O)c5ccc(cc5)c6nccs6)NC(=O)c7cc8cc(ccc8s7)C(F)(F)P(=O)(O)O

InChI

• InChI 1.03: InChI=1S/C52H54F2N7O10PS2/c1-51(2,3)44(57-46(65)41-29-33-28-34(16-20-40(33)74-41)52(53,54)72(69,70)71)50(68)60-25-9-13-39(60)49(67)59(35-17-14-32(15-18-35)47-55-23-27-73-47)26-22-43(63)58(4)24-7-5-6-10-31-11-8-12-36-37(31)30-61(48(36)66)38-19-21-42(62)56-45(38)64/h8,11-12,14-18,20,23,27-29,38-39,44H,5,7,9,13,19,21-22,24-26,30H2,1-4H3,(H,57,65)(H,56,62,64)(H2,69,70,71)/t38-,39+,44-/m1/s1

InChIKey

• InChI 1.03: LOPYPDQOHNOVBM-JUDNIGJXSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N-(5-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}pent-4-yn-1-yl)-N-methyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide
• OpenEye OEToolkits 2.0.7: [[2-[[(2~{S})-1-[(2~{S})-2-[[3-[5-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-1-oxidanylidene-3~{H}-isoindol-4-yl]pent-4-ynyl-methyl-amino]-3-oxidanylidene-propyl]-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-bis(fluoranyl)methyl]phosphonic acid

PDBエントリ

全1件を表示しています

PDB-7tva:
Stat5a Core in complex with AK2292