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- ChemComp-53R: 5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 53R
NameName: 5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C22H22N4O / Number of atoms: 49 / Formula weight: 358.436 / Formal charge: 0
Others

3eej

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 53R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EEJ
History
Create componentSep 15, 2008
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 10.04C(#CC(c2cc(c1ccccc1)cc(OC)c2)C)c3c(nc(nc3C)N)N
CACTVS 3.341COc1cc(cc(c1)c2ccccc2)[CH](C)C#Cc3c(C)nc(N)nc3N
OpenEye OEToolkits 1.5.0Cc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccccc3

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SMILES CANONICAL

CACTVS 3.341COc1cc(cc(c1)c2ccccc2)[C@@H](C)C#Cc3c(C)nc(N)nc3N
OpenEye OEToolkits 1.5.0Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)c3ccccc3

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InChI

InChI 1.03InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1

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InChIKey

InChI 1.03JPENSYBRTSIYGO-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.05-[(3R)-3-(3-methoxy-5-phenyl-phenyl)but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine

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PDB entries

Showing all 3 items

PDB-3eej:
Candida glabrata Dihydrofolate Reductase complexed with 2,4-diamino-5-[3-methyl-3-(3-methoxy-5-phenylphenyl)prop-1-ynyl]-6-methylpyrimidine(UCP111D) and NADPH

PDB-3f0b:
Staphylococcus aureus dihydrofolate reductase complexed with NADPH and 2,4-Diamino-5-[3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine

PDB-3f0u:
Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and 2,4-Diamino-5-[3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine

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