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- ChemComp-53T: 5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: 53T
NameName: 5-[(3R)-3-(5-methoxy-3',5'-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

3eel

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 53T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EEL
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(c1cc(cc(c1)C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N
CACTVS 3.341COc1cc(cc(c1)c2cc(C)cc(C)c2)[CH](C)C#Cc3c(C)nc(N)nc3N
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C

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SMILES CANONICAL

CACTVS 3.341COc1cc(cc(c1)c2cc(C)cc(C)c2)[C@@H](C)C#Cc3c(C)nc(N)nc3N
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C)C

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InChI

InChI 1.03InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1

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InChIKey

InChI 1.03ATFDKOLABYIYCC-INIZCTEOSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-3eel:
Candida glabrata Dihydrofolate Reductase complexed with 2,4-diamino-5-[3-methyl-3-(3-methoxy-5-(3,5-dimethylphenyl)phenyl)prop-1-ynyl]-6-methylpyrimidine(UCP11153TM) and NADPH

PDB-3f0s:
Staphylococcus aureus dihydrofolate reductase complexed with NADPH and 2,4-Diamino-5-[3-(3-methoxy-5-(3,5-dimethylphenyl)phenyl)but-1-ynyl]-6-methylpyrimidine

PDB-3f0x:
Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and 2,4-Diamino-5-[3-(3-methoxy-5-(3,5-dimethylphenyl)phenyl)but-1-ynyl]-6-methylpyrimidine

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