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- ChemComp-Y05: N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y05
NameName: N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2- ...Name: N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide

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Chemical information

Composition
Formula: C41H38ClF6N9O5S / Number of atoms: 101 / Formula weight: 918.306 / Formal charge: 0
Others

8fiu

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y05 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FIU
History
Create componentDec 19, 2022
Initial releaseFeb 15, 2023
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01CC1CN(CC(C)O1)c1cc2N=C(C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC34)N(c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c43)C(=O)c2cc1
CACTVS 3.385C[CH]1CN(C[CH](C)O1)c2ccc3C(=O)N(C(=Nc3c2)[CH](Cc4cc(F)cc(F)c4)NC(=O)Cn5nc(C(F)F)c6[CH]7C[CH]7C(F)(F)c56)c8ccc(Cl)c9c(N[S](C)(=O)=O)nn(C)c89
OpenEye OEToolkits 2.0.7CC1CN(CC(O1)C)c2ccc3c(c2)N=C(N(C3=O)c4ccc(c5c4n(nc5NS(=O)(=O)C)C)Cl)C(Cc6cc(cc(c6)F)F)NC(=O)Cn7c8c(c(n7)C(F)F)C9CC9C8(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN(C[C@@H](C)O1)c2ccc3C(=O)N(C(=Nc3c2)[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn5nc(C(F)F)c6[C@H]7C[C@H]7C(F)(F)c56)c8ccc(Cl)c9c(N[S](C)(=O)=O)nn(C)c89
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@@H](O1)C)c2ccc3c(c2)N=C(N(C3=O)c4ccc(c5c4n(nc5NS(=O)(=O)C)C)Cl)[C@H](Cc6cc(cc(c6)F)F)NC(=O)Cn7c8c(c(n7)C(F)F)[C@H]9C[C@H]9C8(F)F

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InChI

InChI 1.06InChI=1S/C41H38ClF6N9O5S/c1-18-15-55(16-19(2)62-18)23-5-6-24-28(13-23)50-39(57(40(24)59)30-8-7-27(42)33-35(30)54(3)52-38(33)53-63(4,60)61)29(11-20-9-21(43)12-22(44)10-20)49-31(58)17-56-36-32(34(51-56)37(45)46)25-14-26(25)41(36,47)48/h5-10,12-13,18-19,25-26,29,37H,11,14-17H2,1-4H3,(H,49,58)(H,52,53)/t18-,19+,25-,26+,29-/m0/s1

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InChIKey

InChI 1.06LOVFOWXSYBFKHA-POMDDMCKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide
OpenEye OEToolkits 2.0.72-[(2~{S},4~{R})-9-[bis(fluoranyl)methyl]-5,5-bis(fluoranyl)-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]-~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[3-[4-chloranyl-1-methyl-3-(methylsulfonylamino)indazol-7-yl]-7-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]-4-oxidanylidene-quinazolin-2-yl]ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-8fiu:
Potent long-acting inhibitors targeting HIV-1 capsid based on a versatile quinazolin-4-one scaffold

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