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- ChemComp-Q6S: N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q6S
NameName: N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide

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Chemical information

Composition
Formula: C28H29FN4O3 / Number of atoms: 65 / Formula weight: 488.553 / Formal charge: 0
Others

6ufx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q6S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UFX
History
Create componentSep 26, 2019
Initial releaseJan 1, 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 12.01N(Cc1cc(cc(c1)OC)OC)C(=O)c3cc(CN2C(/N(C)C=C2)=N)cc(c3)c4ccc(cc4C)F
CACTVS 3.385COc1cc(CNC(=O)c2cc(CN3C=CN(C)C3=N)cc(c2)c4ccc(F)cc4C)cc(OC)c1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cc(cc(c2)C(=O)NCc3cc(cc(c3)OC)OC)CN4C=CN(C4=N)C)F

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SMILES CANONICAL

CACTVS 3.385COc1cc(CNC(=O)c2cc(CN3C=CN(C)C3=N)cc(c2)c4ccc(F)cc4C)cc(OC)c1
OpenEye OEToolkits 2.0.7[H]/N=C/1\N(C=CN1Cc2cc(cc(c2)C(=O)NCc3cc(cc(c3)OC)OC)c4ccc(cc4C)F)C

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InChI

InChI 1.03InChI=1S/C28H29FN4O3/c1-18-9-23(29)5-6-26(18)21-10-20(17-33-8-7-32(2)28(33)30)11-22(14-21)27(34)31-16-19-12-24(35-3)15-25(13-19)36-4/h5-15,30H,16-17H2,1-4H3,(H,31,34)/b30-28+

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InChIKey

InChI 1.03PSABMKXBOJUOBD-SJCQXOIGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits 2.0.73-[(2-azanylidene-3-methyl-imidazol-1-yl)methyl]-~{N}-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoranyl-2-methyl-phenyl)benzamide

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PDB entries

Showing all 1 items

PDB-6ufx:
WD repeat-containing protein 5 complexed with N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide (compound 13)

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