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- ChemComp-26S: (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 26S
NameName: (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide

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Chemical information

Composition
Formula: C27H33N5O6S / Number of atoms: 72 / Formula weight: 555.646 / Formal charge: 0
Others

3qgd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 26S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QGD
History
Create componentFeb 12, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01O=S(=O)(c1ccc(cc1)CC)N4C(C(=O)NCc2ccc(OC)cc2)CN(c3nc(OC)nc(OC)c3)CC4
CACTVS 3.370CCc1ccc(cc1)[S](=O)(=O)N2CCN(C[CH]2C(=O)NCc3ccc(OC)cc3)c4cc(OC)nc(OC)n4
OpenEye OEToolkits 1.7.0CCc1ccc(cc1)S(=O)(=O)N2CCN(CC2C(=O)NCc3ccc(cc3)OC)c4cc(nc(n4)OC)OC

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SMILES CANONICAL

CACTVS 3.370CCc1ccc(cc1)[S](=O)(=O)N2CCN(C[C@@H]2C(=O)NCc3ccc(OC)cc3)c4cc(OC)nc(OC)n4
OpenEye OEToolkits 1.7.0CCc1ccc(cc1)S(=O)(=O)N2CCN(C[C@@H]2C(=O)NCc3ccc(cc3)OC)c4cc(nc(n4)OC)OC

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InChI

InChI 1.03InChI=1S/C27H33N5O6S/c1-5-19-8-12-22(13-9-19)39(34,35)32-15-14-31(24-16-25(37-3)30-27(29-24)38-4)18-23(32)26(33)28-17-20-6-10-21(36-2)11-7-20/h6-13,16,23H,5,14-15,17-18H2,1-4H3,(H,28,33)/t23-/m1/s1

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InChIKey

InChI 1.03YGDMRJRMDOCTSK-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide
OpenEye OEToolkits 1.7.0(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-ethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3qgd:
Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide

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