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- ChemComp-55V: 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 55V
NameName: 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine
Synonyms: 2,4-Diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-methylpyrimidine

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Chemical information

Composition
Formula: C19H24N4O3 / Number of atoms: 50 / Formula weight: 356.419 / Formal charge: 0
Others

3fqc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 55V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FQC
History
Create componentJan 13, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(c1cc(OC)c(OC)c(OC)c1)(C)C)c2c(nc(nc2C)N)N
CACTVS 3.341COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)nc2N
OpenEye OEToolkits 1.5.0Cc1c(c(nc(n1)N)N)C#CC(C)(C)c2cc(c(c(c2)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.341COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)nc2N
OpenEye OEToolkits 1.5.0Cc1c(c(nc(n1)N)N)C#CC(C)(C)c2cc(c(c(c2)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)

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InChIKey

InChI 1.03FJNFXXGWYVMQNA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.06-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine

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PDB entries

Showing all 4 items

PDB-3fqc:
Staphylococcus aureus dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-methylpyrimidine (UCP115A)

PDB-3fqf:
Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-methylpyrimidine (UCP115A)

PDB-3qls:
Candida albicans dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A)

PDB-3qly:
Candida glabrata dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A)

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