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- ChemComp-53S: 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-meth... -

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Basic information

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

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Chemical information

Composition
Formula: C23H24N4O / Number of atoms: 52 / Formula weight: 372.463 / Formal charge: 0
Others

3eek

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 53S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EEK
History
Create componentSep 15, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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(c2cc(c1ccc(cc1)C)cc(OC)c2)C)c3c(nc(nc3C)N)N
CACTVS 3.341COc1cc(cc(c1)c2ccc(C)cc2)[CH](C)C#Cc3c(C)nc(N)nc3N
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C

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SMILES CANONICAL

CACTVS 3.341COc1cc(cc(c1)c2ccc(C)cc2)[C@@H](C)C#Cc3c(C)nc(N)nc3N
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C

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InChI

InChI 1.03InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1

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InChIKey

InChI 1.03QVXYJVHNRPNRJL-HNNXBMFYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-3eek:
Candida glabrata Dihydrofolate Reductase complexed with 2,4-diamino-5-[3-methyl-3-(3-methoxy-5-(4-methylphenyl)phenyl)prop-1-ynyl]-6-methylpyrimidine(UCP111D4M) and NADPH

PDB-4h97:
Candida albicans dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-yn-1-yl}-6-methylpyrimidine-2,4-diamine (UCP111D4M)

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