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- ChemComp-6GM: 4-(2-amino-6-{bis[(pyridin-2-yl)methyl]amino}pyrimidin-4-yl)phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 6GM
NameName: 4-(2-amino-6-{bis[(pyridin-2-yl)methyl]amino}pyrimidin-4-yl)phenol

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Chemical information

Composition
Formula: C22H20N6O / Number of atoms: 49 / Formula weight: 384.434 / Formal charge: 0
Others

5j5i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6GM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5J5I
History
Create componentApr 6, 2016
Initial releaseMar 8, 2017
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 12.01c1cc(ccc1c2nc(N)nc(c2)N(Cc3ccccn3)Cc4ccccn4)O
CACTVS 3.385Nc1nc(cc(n1)c2ccc(O)cc2)N(Cc3ccccn3)Cc4ccccn4
OpenEye OEToolkits 2.0.4c1ccnc(c1)CN(Cc2ccccn2)c3cc(nc(n3)N)c4ccc(cc4)O

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SMILES CANONICAL

CACTVS 3.385Nc1nc(cc(n1)c2ccc(O)cc2)N(Cc3ccccn3)Cc4ccccn4
OpenEye OEToolkits 2.0.4c1ccnc(c1)CN(Cc2ccccn2)c3cc(nc(n3)N)c4ccc(cc4)O

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InChI

InChI 1.03InChI=1S/C22H20N6O/c23-22-26-20(16-7-9-19(29)10-8-16)13-21(27-22)28(14-17-5-1-3-11-24-17)15-18-6-2-4-12-25-18/h1-13,29H,14-15H2,(H2,23,26,27)

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InChIKey

InChI 1.03LXSAXBJSZAHFFN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(2-amino-6-{bis[(pyridin-2-yl)methyl]amino}pyrimidin-4-yl)phenol
OpenEye OEToolkits 2.0.44-[2-azanyl-6-[bis(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]phenol

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PDB entries

Showing all 1 items

PDB-5j5i:
X-Ray Crystal Structure of Acetylcholine Binding Protein (AChBP) in Complex with 4-(2-amino-6-{bis[(pyridin-2-yl)methyl]amino}pyrimidin-4-yl)phenol

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