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- ChemComp-GMF: 2-[[3-(3-methoxyphenyl)phenyl]-(4-pyridyl)methyl]guanidine -

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Basic information

EntryDatabase: PDB chemical components / ID: GMF
NameName: 2-[[3-(3-methoxyphenyl)phenyl]-(4-pyridyl)methyl]guanidine

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Chemical information

Composition
Formula: C20H20N4O / Number of atoms: 45 / Formula weight: 332.399 / Formal charge: 0
Others

4b0q

Type: non-polymer / PDB classification: HETAIN / Three letter code: GMF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B0Q
History
Create componentJul 4, 2012
Initial releaseJul 24, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / 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(c1cccc(c1)c2cccc(c2)C(NC(=[N@H])N)c3ccncc3)C
CACTVS 3.385COc1cccc(c1)c2cccc(c2)[CH](NC(N)=N)c3ccncc3
OpenEye OEToolkits 1.9.2COc1cccc(c1)c2cccc(c2)C(c3ccncc3)NC(=N)N

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)c2cccc(c2)[C@H](NC(N)=N)c3ccncc3
OpenEye OEToolkits 1.9.2[H]/N=C(\N)/N[C@H](c1ccncc1)c2cccc(c2)c3cccc(c3)OC

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InChI

InChI 1.03InChI=1S/C20H20N4O/c1-25-18-7-3-5-16(13-18)15-4-2-6-17(12-15)19(24-20(21)22)14-8-10-23-11-9-14/h2-13,19H,1H3,(H4,21,22,24)/t19-/m1/s1

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InChIKey

InChI 1.03LSPQISZRKHVJOD-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(S)-(3'-methoxybiphenyl-3-yl)(pyridin-4-yl)methyl]guanidine
OpenEye OEToolkits 1.9.21-[(S)-[3-(3-methoxyphenyl)phenyl]-pyridin-4-yl-methyl]guanidine

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PDB entries

Showing all 1 items

PDB-4b0q:
Lead Generation of BACE1 Inhibitors by Coupling Non-amidine New Warheads to a Known Binding Scaffold

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