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- ChemComp-P73: 1-[2,6-bis(bromanyl)-4-propan-2-yl-phenyl]-3-pyridin-3-yl-urea -

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Basic information

EntryDatabase: PDB chemical components / ID: P73
NameName: 1-[2,6-bis(bromanyl)-4-propan-2-yl-phenyl]-3-pyridin-3-yl-urea

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Chemical information

Composition
Formula: C15H15Br2N3O / Number of atoms: 36 / Formula weight: 413.107 / Formal charge: 0
Others

8igj
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: P73 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8IGJ
History
Create componentMar 4, 2023
Initial releaseOct 18, 2023
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / GtoPharmacology / 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 3.385CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
OpenEye OEToolkits 2.0.7CC(C)c1cc(c(c(c1)Br)NC(=O)Nc2cccnc2)Br

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
OpenEye OEToolkits 2.0.7CC(C)c1cc(c(c(c1)Br)NC(=O)Nc2cccnc2)Br

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InChI

InChI 1.06InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)

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InChIKey

InChI 1.06JFNKIJKRXKPQCC-UHFFFAOYSA-N

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PDB entries

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PDB-8jv5:
Cryo-EM structure of the zebrafish P2X4 receptor in complex with BX430

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