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- ChemComp-HLJ: N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HLJ
NameName: N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide

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Chemical information

Composition
Formula: C25H22Cl2FN5O / Number of atoms: 56 / Formula weight: 498.379 / Formal charge: 0
Others

6e23

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HLJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E23
History
Create componentJul 11, 2018
Modify nameJul 13, 2018
Initial releaseMar 13, 2019
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(c(cc1)Cl)Cl)C(=O)c4cc(c2c(C)nc(cc2)F)cc(CN3\C(=N)N(C)C=C3)c4
CACTVS 3.385CN1C=CN(Cc2cc(cc(c2)c3ccc(F)nc3C)C(=O)NCc4ccc(Cl)c(Cl)c4)C1=N
OpenEye OEToolkits 2.0.6Cc1c(ccc(n1)F)c2cc(cc(c2)C(=O)NCc3ccc(c(c3)Cl)Cl)CN4C=CN(C4=N)C

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SMILES CANONICAL

CACTVS 3.385CN1C=CN(Cc2cc(cc(c2)c3ccc(F)nc3C)C(=O)NCc4ccc(Cl)c(Cl)c4)C1=N
OpenEye OEToolkits 2.0.6[H]/N=C/1\N(C=CN1Cc2cc(cc(c2)C(=O)NCc3ccc(c(c3)Cl)Cl)c4ccc(nc4C)F)C

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InChI

InChI 1.03InChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)/b29-25+

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InChIKey

InChI 1.03ZPVQIJIWGMKMQN-XLVZBRSZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide
OpenEye OEToolkits 2.0.63-[(2-azanylidene-3-methyl-imidazol-1-yl)methyl]-~{N}-[(3,4-dichlorophenyl)methyl]-5-(6-fluoranyl-2-methyl-pyridin-3-yl)benzamide

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PDB entries

Showing all 1 items

PDB-6e23:
Displacement of WDR5 from chromatin by a pharmacological WIN site inhibitor with picomolar affinity

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