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- ChemComp-U06: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: U06
NameName: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid
Synonyms: 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid; UCP1106

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Chemical information

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

5hf0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U06 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HF0
History
Create componentJan 7, 2016
Initial releaseAug 23, 2016
Modify synonymsJun 5, 2020
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

CACTVS 3.385CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.4CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccc(cc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.4CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccc(cc3)C(=O)O

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InChI

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

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InChIKey

InChI 1.03KQGRJTMRAQWNLV-UHFFFAOYSA-N

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PDB entries

Showing all 5 items

PDB-5hf0:
Staphylococcus aureus Dihydrofolate Reductase complexed with beta-NADPH, cyclic alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106)

PDB-5isp:
Staphylococcus aureus F98Y Dihydrofolate Reductase mutant complexed with beta-NADPH and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106)

PDB-5isq:
Staphylococcus aureus H30N, F98Y Dihydrofolate Reductase mutant complexed with beta-NADPH and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106)

PDB-5ist:
Staphylococcus aureus Dihydrofolate Reductase complexed with beta-NADPH, cyclic alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106)

PDB-5ja3:
Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta- NADPH and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-b iphenyl]-4-carboxylic acid (UCP1106)

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