ChemComp-QNG: N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluo...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: QNG
• 名称: 名称: N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide; 別称: Lenacapavir
• コメント: 薬剤, 抗レトロウイルス剤*YM

Chemical information

組成

組成式: C₃₉H₃₂ClF₁₀N₇O₅S₂ / 原子数: 96 / 化学式量: 968.282 / 形式電荷: 0

その他

6v2f

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: QNG / 理論座標の詳細: Corina / モデル座標のPDB-ID: 6V2F

履歴

作成	2019年11月25日
公開	2020年7月1日
Modify synonyms	2022年10月25日

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

詳細

SMILES

• ACDLabs 12.01: C(Cc1cc(F)cc(c1)F)(c2nc(ccc2c3ccc(c4c3n(CC(F)(F)F)nc4NS(C)(=O)=O)Cl)C#CC(S(C)(=O)=O)(C)C)NC(=O)Cn5c6c(c(n5)C(F)(F)F)C7C(C6(F)F)C7
• CACTVS 3.385: CC(C)(C#Cc1ccc(c(n1)[CH](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(c4[CH]5C[CH]5C(F)(F)c34)C(F)(F)F)c6ccc(Cl)c7c(N[S](C)(=O)=O)nn(CC(F)(F)F)c67)[S](C)(=O)=O
• OpenEye OEToolkits 2.0.7: CC(C)(C#Cc1ccc(c(n1)C(Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)C5CC5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)(=O)C

SMILES CANONICAL

• CACTVS 3.385: CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(c4[C@H]5C[C@H]5C(F)(F)c34)C(F)(F)F)c6ccc(Cl)c7c(N[S](C)(=O)=O)nn(CC(F)(F)F)c67)[S](C)(=O)=O
• OpenEye OEToolkits 2.0.7: CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)[C@H]5C[C@H]5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)(=O)C

InChI

• InChI 1.03: InChI=1S/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/t24-,25+,27-/m0/s1

InChIKey

• InChI 1.03: BRYXUCLEHAUSDY-WEWMWRJBSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide
• OpenEye OEToolkits 2.0.7: ~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[3-[4-chloranyl-3-(methylsulfonylamino)-1-[2,2,2-tris(fluoranyl)ethyl]indazol-7-yl]-6-(3-methyl-3-methylsulfonyl-but-1-ynyl)pyridin-2-yl]ethyl]-2-[(2~{S},4~{R})-5,5-bis(fluoranyl)-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]ethanamide

PDBエントリ

全5件を表示しています

PDB-6v2f:
Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, GS-6207

PDB-6vkv:
Co-crystal structure of GS-6207 bound to HIV-1 capsid hexamer

PDB-7rhn:
Co-crystal structure of Q67H mutant of disulfide stabilized HIV-1 CA hexamer and lenacapavir

PDB-7rj2:
Co-crystal structure of lenacapavir bound to Q67H/N74D mutant of disulfide stabilized HIV-1 CA hexamer

PDB-7rj4:
Co-crystal structure of lenacapavir bound to N74D mutant of disulfide stabilized HIV-1 CA hexamer