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- ChemComp-IF8: 4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]qui... -

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Basic information

EntryDatabase: PDB chemical components / ID: IF8
NameName: 4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one

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Chemical information

Composition
Formula: C24H25BrN4O / Number of atoms: 55 / Formula weight: 465.386 / Formal charge: 0
Others

7z78

Type: non-polymer / PDB classification: HETAIN / Three letter code: IF8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z78
History
Create componentMar 16, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 14, 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 3.385Brc1cccc2N3C(=NC(=O)c12)N(C4CCCC4)c5cc(ccc35)C6CCNCC6
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)Br)C(=O)N=C3N2c4ccc(cc4N3C5CCCC5)C6CCNCC6

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SMILES CANONICAL

CACTVS 3.385Brc1cccc2N3C(=NC(=O)c12)N(C4CCCC4)c5cc(ccc35)C6CCNCC6
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)Br)C(=O)N=C3N2c4ccc(cc4N3C5CCCC5)C6CCNCC6

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InChI

InChI 1.06InChI=1S/C24H25BrN4O/c25-18-6-3-7-20-22(18)23(30)27-24-28(17-4-1-2-5-17)21-14-16(8-9-19(21)29(20)24)15-10-12-26-13-11-15/h3,6-9,14-15,17,26H,1-2,4-5,10-13H2

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InChIKey

InChI 1.06IGSBTSJQGYDNEI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7z78:
Crystal structure of compound 4 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB

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