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- ChemComp-11F: 5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 11F
NameName: 5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Synonyms: 2,4-Diamino-5-[3S-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine

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Chemical information

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

3fqv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 11F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FQV
History
Create componentJan 13, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04C(#CC(c2ccc(c1ccccc1)c(OC)c2)C)c3c(nc(nc3C)N)N
CACTVS 3.341COc1cc(ccc1c2ccccc2)[CH](C)C#Cc3c(C)nc(N)nc3N
OpenEye OEToolkits 1.5.0Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(c(c2)OC)c3ccccc3

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SMILES CANONICAL

CACTVS 3.341COc1cc(ccc1c2ccccc2)[C@H](C)C#Cc3c(C)nc(N)nc3N
OpenEye OEToolkits 1.5.0Cc1c(c(nc(n1)N)N)C#C[C@@H](C)c2ccc(c(c2)OC)c3ccccc3

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InChI

InChI 1.03InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1

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InChIKey

InChI 1.03YYCPXVRHQUEVAW-CQSZACIVSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

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

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

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