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- ChemComp-QLR: 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: QLR
NameName: 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine

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Chemical information

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

3qlr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QLR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QLR
History
Create componentFeb 15, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01C(#CC(c1cc(OC)c(OC)c(OC)c1)CC)c2c(nc(nc2C)N)N
CACTVS 3.370CC[CH](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2
OpenEye OEToolkits 1.7.0CCC(C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.370CC[C@@H](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2
OpenEye OEToolkits 1.7.0CC[C@@H](C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C19H24N4O3/c1-6-12(7-8-14-11(2)22-19(21)23-18(14)20)13-9-15(24-3)17(26-5)16(10-13)25-4/h9-10,12H,6H2,1-5H3,(H4,20,21,22,23)/t12-/m0/s1

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InChIKey

InChI 1.03LMNOGGWYIMBHHK-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.06-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine

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PDB entries

Showing all 2 items

PDB-3qlr:
Candida albicans dihydrofolate reductase complexed with NADPH and 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine (UCP112A)

PDB-3qlx:
Candida glabrata dihydrofolate reductase complexed with NADPH and 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine (UCP112A)

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