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- ChemComp-5J6: methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5J6
NameName: methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate
Synonyms: NVR10-001E2

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Chemical information

Composition
Formula: C20H18BrFN4O3S / Number of atoms: 48 / Formula weight: 493.349 / Formal charge: 0
Others

5e0i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5J6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E0I
History
Create componentSep 29, 2015
Initial releaseDec 9, 2015
Modify synonymsJun 5, 2020
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 12.01Fc1cc(Br)c(cc1)c3nc(c2sccn2)nc(c3C(OC)=O)CN4CCOCC4
CACTVS 3.385COC(=O)c1c(CN2CCOCC2)nc(nc1c3ccc(F)cc3Br)c4sccn4
OpenEye OEToolkits 1.9.2COC(=O)c1c(nc(nc1c2ccc(cc2Br)F)c3nccs3)CN4CCOCC4

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1c(CN2CCOCC2)nc(nc1c3ccc(F)cc3Br)c4sccn4
OpenEye OEToolkits 1.9.2COC(=O)c1c(nc(nc1c2ccc(cc2Br)F)c3nccs3)CN4CCOCC4

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InChI

InChI 1.03InChI=1S/C20H18BrFN4O3S/c1-28-20(27)16-15(11-26-5-7-29-8-6-26)24-18(19-23-4-9-30-19)25-17(16)13-3-2-12(22)10-14(13)21/h2-4,9-10H,5-8,11H2,1H3

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InChIKey

InChI 1.03RVCJKGYMRDZTJU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate
OpenEye OEToolkits 1.9.2methyl 4-(2-bromanyl-4-fluoranyl-phenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate

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PDB entries

Showing all 1 items

PDB-5e0i:
Crystal structure of the HBV capsid Y132A mutant (VCID 8772) in complex with NVR10-001E2 at 1.95A resolution

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