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- ChemComp-61F: N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-(2,2,2-triflu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 61F
NameName: N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3- ...Name: N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide

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Chemical information

Composition
Formula: C39H36ClF8N7O5S2 / Number of atoms: 98 / Formula weight: 934.317 / Formal charge: 0
Others

7rmj

Type: non-polymer / PDB classification: HETAIN / Three letter code: 61F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RMJ
History
Create componentJul 30, 2021
Initial releaseAug 3, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CS(=O)(=O)Nc1nn(CC(F)(F)F)c2c1c(Cl)ccc2c1ccc(C#CC(C)(C)S(C)(=O)=O)nc1C(Cc1cc(F)cc(F)c1)NC(=O)Cn1nc(c2CCCCc21)C(F)(F)F
CACTVS 3.385CC(C)(C#Cc1ccc(c(n1)[CH](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(c4CCCCc34)C(F)(F)F)c5ccc(Cl)c6c(N[S](C)(=O)=O)nn(CC(F)(F)F)c56)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)(C#Cc1ccc(c(n1)C(Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)CCCC4)c5ccc(c6c5n(nc6NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(c4CCCCc34)C(F)(F)F)c5ccc(Cl)c6c(N[S](C)(=O)=O)nn(CC(F)(F)F)c56)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)CCCC4)c5ccc(c6c5n(nc6NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C39H36ClF8N7O5S2/c1-37(2,61(3,57)58)14-13-24-9-10-25(26-11-12-28(40)32-34(26)55(20-38(43,44)45)52-36(32)53-62(4,59)60)33(49-24)29(17-21-15-22(41)18-23(42)16-21)50-31(56)19-54-30-8-6-5-7-27(30)35(51-54)39(46,47)48/h9-12,15-16,18,29H,5-8,17,19-20H2,1-4H3,(H,50,56)(H,52,53)/t29-/m0/s1

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InChIKey

InChI 1.03FXHBLOHBFKIEOL-LJAQVGFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-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-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-7rmj:
Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor (S)-N-(1-(3-(4-chloro-3-(methylsulfonamido)-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-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamide

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