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- ChemComp-JEC: 4-[2-[1-(4-bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: JEC
NameName: 4-[2-[1-(4-bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid

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Chemical information

Composition
Formula: C25H21BrN2O3 / Number of atoms: 52 / Formula weight: 477.35 / Formal charge: 0
Others

7euw

Type: non-polymer / PDB classification: HETAIN / Three letter code: JEC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EUW
History
Create componentMay 26, 2021
Initial releaseMay 25, 2022
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Structure visualization

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Details

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SMILES

CACTVS 3.385OC(=O)CCCOc1ccccc1c2cc(n(n2)c3ccc(Br)cc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(nn2c3ccc(cc3)Br)c4ccccc4OCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCOc1ccccc1c2cc(n(n2)c3ccc(Br)cc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(nn2c3ccc(cc3)Br)c4ccccc4OCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C25H21BrN2O3/c26-19-12-14-20(15-13-19)28-23(18-7-2-1-3-8-18)17-22(27-28)21-9-4-5-10-24(21)31-16-6-11-25(29)30/h1-5,7-10,12-15,17H,6,11,16H2,(H,29,30)

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InChIKey

InChI 1.03WXZVIQMWLYGTHW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7euw:
X-ray structure of high-strength hydrogel-grown FABP3 crystal soaked in 50% DMSO solution containing 4-[2-[1-(4-bromophenyl)-5-phenyl-1H-pyrazol-3-yl]phenoxy] (HA174)

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