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- ChemComp-52V: 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: 52V
NameName: 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C24H26N4O / Number of atoms: 55 / Formula weight: 386.489 / Formal charge: 0
Others

3f0q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 52V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F0Q
History
Create componentOct 31, 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(c1c(cccc1C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N
CACTVS 3.341COc1cc(cc(c1)c2c(C)cccc2C)[CH](C)C#Cc3c(C)nc(N)nc3N
OpenEye OEToolkits 1.5.0Cc1cccc(c1c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C

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SMILES CANONICAL

CACTVS 3.341COc1cc(cc(c1)c2c(C)cccc2C)[C@H](C)C#Cc3c(C)nc(N)nc3N
OpenEye OEToolkits 1.5.0Cc1cccc(c1c2cc(cc(c2)OC)[C@H](C)C#Cc3c(nc(nc3N)N)C)C

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InChI

InChI 1.03InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m1/s1

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InChIKey

InChI 1.03XZXVRKHUCSXVBM-CQSZACIVSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-3f0q:
Staphylococcus aureus dihydrofolate reductase complexed with NADPH and 2,4-Diamino-5-[3-(3-methoxy-5-(2,6-dimethylphenyl)phenyl)but-1-ynyl]-6-methylpyrimidine

PDB-3f0v:
Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and 2,4-Diamino-5-[3-(3-methoxy-5-(2,6-dimethylphenyl)phenyl)but-1-ynyl]-6-methylpyrimidine

PDB-3lg4:
Staphylococcus aureus V31Y, F92I mutant dihydrofolate reductase complexed with NADPH and 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

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