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- ChemComp-U75: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: U75
NameName: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid
Synonyms: 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid; UCP1175

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Chemical information

Composition
Formula: C23H22N4O3 / Number of atoms: 52 / Formula weight: 402.446 / Formal charge: 0
Others

5hf2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U75 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HF2
History
Create componentJan 7, 2016
Initial releaseJan 18, 2017
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

CACTVS 3.385CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.4CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccc(cc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.4CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccc(cc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)

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InChIKey

InChI 1.03VLQRVOAJCWFFQG-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-5hf2:
Staphylococcus aureus Dihydrofolate Reductase complexed with cyclized alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1175)

PDB-6dds:
Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid

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