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- ChemComp-8G4: (1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8G4
NameName: (1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine] ...Name: (1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione

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Chemical information

Composition
Formula: C28H24ClFN4O6 / Number of atoms: 64 / Formula weight: 566.965 / Formal charge: 0
Others

5uop

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8G4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UOP
History
Create componentFeb 3, 2017
Initial releaseMar 29, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01Fc1ccc(cc1Cl)CN2C(C=7C(CC2)=C3N(C6(N(C3=O)CCN4C(C=CC4=O)=O)C5CC5CC6)C(=O)C=7O)=O
CACTVS 3.385OC1=C2C(=O)N(CCC2=C3N(C1=O)[C]4(CC[CH]5C[CH]45)N(CCN6C(=O)C=CC6=O)C3=O)Cc7ccc(F)c(Cl)c7
OpenEye OEToolkits 2.0.6c1cc(c(cc1CN2CCC3=C4C(=O)N(C5(N4C(=O)C(=C3C2=O)O)CCC6C5C6)CCN7C(=O)C=CC7=O)Cl)F

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SMILES CANONICAL

CACTVS 3.385OC1=C2C(=O)N(CCC2=C3N(C1=O)[C@]4(CC[C@@H]5C[C@H]45)N(CCN6C(=O)C=CC6=O)C3=O)Cc7ccc(F)c(Cl)c7
OpenEye OEToolkits 2.0.6c1cc(c(cc1CN2CCC3=C4C(=O)N([C@]5(N4C(=O)C(=C3C2=O)O)CC[C@H]6[C@@H]5C6)CCN7C(=O)C=CC7=O)Cl)F

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InChI

InChI 1.03InChI=1S/C28H24ClFN4O6/c29-18-11-14(1-2-19(18)30)13-31-8-6-16-22(25(31)38)24(37)27(40)34-23(16)26(39)33(28(34)7-5-15-12-17(15)28)10-9-32-20(35)3-4-21(32)36/h1-4,11,15,17,37H,5-10,12-13H2/t15-,17+,28+/m1/s1

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InChIKey

InChI 1.03PTJSQLXTSPVZSQ-AFRUXQHESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione
OpenEye OEToolkits 2.0.6(1'~{S},3~{S},5'~{R})-2-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-8-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6-oxidanyl-spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.1.0]hexane]-1,5,7-trione

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PDB entries

Showing all 1 items

PDB-5uop:
CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 18)

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