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- ChemComp-6XU: (2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6XU
NameName: (2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid

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Chemical information

Composition
Formula: C22H21F3N4O4S / Number of atoms: 55 / Formula weight: 494.487 / Formal charge: 0
Others

5gmz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6XU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GMZ
History
Create componentJul 20, 2016
Initial releaseAug 10, 2016
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

CACTVS 3.385COC(=O)C1=C(CN2CC(F)(F)C[CH]2C(O)=O)NC(=N[C]1(C)c3ccc(F)cc3)c4sccn4
OpenEye OEToolkits 2.0.5CC1(C(=C(NC(=N1)c2nccs2)CN3CC(CC3C(=O)O)(F)F)C(=O)OC)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@@]1(C)c3ccc(F)cc3)c4sccn4
OpenEye OEToolkits 2.0.5C[C@@]1(C(=C(NC(=N1)c2nccs2)CN3CC(C[C@H]3C(=O)O)(F)F)C(=O)OC)c4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C22H21F3N4O4S/c1-21(12-3-5-13(23)6-4-12)16(20(32)33-2)14(27-17(28-21)18-26-7-8-34-18)10-29-11-22(24,25)9-15(29)19(30)31/h3-8,15H,9-11H2,1-2H3,(H,27,28)(H,30,31)/t15-,21-/m0/s1

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InChIKey

InChI 1.03ZUNJWALIUFZGCH-BTYIYWSLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(2~{S})-4,4-bis(fluoranyl)-1-[[(4~{S})-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1~{H}-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5gmz:
Hepatitis B virus core protein Y132A mutant in complex with 4-methyl heteroaryldihydropyrimidine

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