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- ChemComp-4RT: (1R,2S,5R)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-1-(hydroxymeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4RT
NameName: (1R,2S,5R)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-1-(hydroxymethyl)-2'-methyl-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: C24H23ClFN3O5 / Number of atoms: 57 / Formula weight: 487.908 / Formal charge: 0
Others

4ztj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4RT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZTJ
History
Create componentMay 15, 2015
Initial releaseOct 7, 2015
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 12.01N13C5(N(C)C(C1=C4CCN(Cc2ccc(F)c(Cl)c2)C(=O)C4=C(C3=O)O)=O)C6(C(CC5)C6)CO
CACTVS 3.385CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O)C(=O)N2[C]15CC[CH]6C[C]56CO
OpenEye OEToolkits 1.9.2CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O)N2C14CCC5C4(C5)CO)O)Cc6ccc(c(c6)Cl)F

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O)C(=O)N2[C@]15CC[C@@H]6C[C@]56CO
OpenEye OEToolkits 1.9.2CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O)N2[C@]14CC[C@H]5[C@@]4(C5)CO)O)Cc6ccc(c(c6)Cl)F

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InChI

InChI 1.03InChI=1S/C24H23ClFN3O5/c1-27-21(33)18-14-5-7-28(10-12-2-3-16(26)15(25)8-12)20(32)17(14)19(31)22(34)29(18)24(27)6-4-13-9-23(13,24)11-30/h2-3,8,13,30-31H,4-7,9-11H2,1H3/t13-,23-,24+/m1/s1

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InChIKey

InChI 1.03CMKPKOVJKYIZNW-DHTHFVMWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,5R)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-1-(hydroxymethyl)-2'-methyl-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 1.9.2(1'R,3S,5'R)-8-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-1'-(hydroxymethyl)-2-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-4ztj:
Crystal Structure of the Prototype Foamy Virus Intasome with a 2-Pyridinone Aminal Inhibitor

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