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- ChemComp-U1Z: 4-[5-(1-methylpyrazol-4-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]imid... -

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Basic information

EntryDatabase: PDB chemical components / ID: U1Z
NameName: 4-[5-(1-methylpyrazol-4-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]benzenecarbonitrile
Synonyms: BAZ2-ICR

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Chemical information

Composition
Formula: C20H19N7 / Number of atoms: 46 / Formula weight: 357.412 / Formal charge: 0
Others

7bl8

Type: non-polymer / PDB classification: HETAIN / Three letter code: U1Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BL8
History
Create componentJan 18, 2021
Modify synonymsJan 27, 2021
Initial releaseMar 2, 2022
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 3.385Cn1cc(CCn2cnc(c3cnn(C)c3)c2c4ccc(cc4)C#N)cn1
OpenEye OEToolkits 2.0.7Cn1cc(cn1)CCn2cnc(c2c3ccc(cc3)C#N)c4cnn(c4)C

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SMILES CANONICAL

CACTVS 3.385Cn1cc(CCn2cnc(c3cnn(C)c3)c2c4ccc(cc4)C#N)cn1
OpenEye OEToolkits 2.0.7Cn1cc(cn1)CCn2cnc(c2c3ccc(cc3)C#N)c4cnn(c4)C

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InChI

InChI 1.03InChI=1S/C20H19N7/c1-25-12-16(10-23-25)7-8-27-14-22-19(18-11-24-26(2)13-18)20(27)17-5-3-15(9-21)4-6-17/h3-6,10-14H,7-8H2,1-2H3

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InChIKey

InChI 1.03RRZVGDGTWNQAPW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7bl8:
BAZ2A bromodomain in complex with the chemical probe BAZ2-ICR

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