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- ChemComp-5WA: (1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5WA
NameName: (1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol
Synonyms: (R)-2,4-diamino-5-(3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine

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Chemical information

Composition
Formula: C17H20N4O4 / Number of atoms: 45 / Formula weight: 344.365 / Formal charge: 0
Others

3jwf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5WA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JWF
History
Create componentSep 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 11.02C(#CC(O)c1cc(OC)c(OC)c(OC)c1)c2c(nc(nc2C)N)N
CACTVS 3.352COc1cc(cc(OC)c1OC)[CH](O)C#Cc2c(C)nc(N)nc2N
OpenEye OEToolkits 1.7.0Cc1c(c(nc(n1)N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)O

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SMILES CANONICAL

CACTVS 3.352COc1cc(cc(OC)c1OC)[C@@H](O)C#Cc2c(C)nc(N)nc2N
OpenEye OEToolkits 1.7.0Cc1c(c(nc(n1)N)N)C#C[C@@H](c2cc(c(c(c2)OC)OC)OC)O

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InChI

InChI 1.03InChI=1S/C17H20N4O4/c1-9-11(16(18)21-17(19)20-9)5-6-12(22)10-7-13(23-2)15(25-4)14(8-10)24-3/h7-8,12,22H,1-4H3,(H4,18,19,20,21)/t12-/m0/s1

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InChIKey

InChI 1.03MRGVCWULZNEIIL-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol
OpenEye OEToolkits 1.6.1(1R)-3-[2,4-bis(azanyl)-6-methyl-pyrimidin-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol

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PDB entries

Showing all 1 items

PDB-3jwf:
Crystal structure of Bacillus anthracis (Y102F) dihydrofolate reductase complexed with NADPH and (R)-2,4-diamino-5-(3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine (UCP113A)

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