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- ChemComp-9WW: N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-ind... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9WW
NameName: N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3aM)-3-(difluoromethyl)cyclopenta[c]pyrazol-1(2H)-yl]acetamide

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Chemical information

Composition
Formula: C34H27ClF4N8O4S / Number of atoms: 79 / Formula weight: 755.141 / Formal charge: 0
Others

7snn

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9WW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SNN
History
Create componentOct 29, 2021
Initial releaseOct 5, 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(C)c2c1c(Cl)ccc2N1C(=O)c2ccccc2N=C1C(Cc1cc(F)cc(F)c1)NC(=O)CN1NC(=C2C=CC=C21)C(F)F
CACTVS 3.385Cn1nc(N[S](C)(=O)=O)c2c(Cl)ccc(N3C(=O)c4ccccc4N=C3[CH](Cc5cc(F)cc(F)c5)NC(=O)Cn6[nH]c(C(F)F)c7cccc67)c12
OpenEye OEToolkits 2.0.7Cn1c2c(ccc(c2c(n1)NS(=O)(=O)C)Cl)N3C(=O)c4ccccc4N=C3C(Cc5cc(cc(c5)F)F)NC(=O)Cn6c-7cccc7c([nH]6)C(F)F

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SMILES CANONICAL

CACTVS 3.385Cn1nc(N[S](C)(=O)=O)c2c(Cl)ccc(N3C(=O)c4ccccc4N=C3[C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn6[nH]c(C(F)F)c7cccc67)c12
OpenEye OEToolkits 2.0.7Cn1c2c(ccc(c2c(n1)NS(=O)(=O)C)Cl)N3C(=O)c4ccccc4N=C3[C@H](Cc5cc(cc(c5)F)F)NC(=O)Cn6c-7cccc7c([nH]6)C(F)F

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InChI

InChI 1.03InChI=1S/C34H27ClF4N8O4S/c1-45-30-26(11-10-22(35)28(30)32(43-45)44-52(2,50)51)47-33(41-23-8-4-3-6-20(23)34(47)49)24(14-17-12-18(36)15-19(37)13-17)40-27(48)16-46-25-9-5-7-21(25)29(42-46)31(38)39/h3-13,15,24,31,42H,14,16H2,1-2H3,(H,40,48)(H,43,44)/t24-/m0/s1

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InChIKey

InChI 1.03WXURJWPPZGLQHY-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3aM)-3-(difluoromethyl)cyclopenta[c]pyrazol-1(2H)-yl]acetamide
OpenEye OEToolkits 2.0.72-[3-[bis(fluoranyl)methyl]-2~{H}-cyclopenta[c]pyrazol-1-yl]-~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[3-[4-chloranyl-1-methyl-3-(methylsulfonylamino)indazol-7-yl]-4-oxidanylidene-quinazolin-2-yl]ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-7snn:
Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor N-(1-(3-(4-chloro-1-methyl-3-(methylsulfonamido)-1H-indazol-7-yl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-(3-(difluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)acetamide

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