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- ChemComp-I0U: 5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: I0U
NameName: 5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one

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Chemical information

Composition
Formula: C22H25BrN4O2 / Number of atoms: 54 / Formula weight: 457.364 / Formal charge: 0
Others

8px8

Type: non-polymer / PDB classification: HETAIN / Three letter code: I0U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PX8
History
Create componentJul 25, 2023
Initial releaseOct 18, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[CH]4CCCN(C4)C(C)=O
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2nc3cc(ccc3n2CC4CCCN(C4)C(=O)C)Br

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SMILES CANONICAL

CACTVS 3.385CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[C@@H]4CCCN(C4)C(C)=O
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2nc3cc(ccc3n2C[C@@H]4CCCN(C4)C(=O)C)Br

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InChI

InChI 1.06InChI=1S/C22H25BrN4O2/c1-14-9-17(13-25(3)22(14)29)21-24-19-10-18(23)6-7-20(19)27(21)12-16-5-4-8-26(11-16)15(2)28/h6-7,9-10,13,16H,4-5,8,11-12H2,1-3H3/t16-/m1/s1

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InChIKey

InChI 1.06TWBOQOYETRQSEE-MRXNPFEDSA-N

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PDB entries

Showing all 1 items

PDB-8px8:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (S)-5-(1-((1-acetylpiperidin-3-yl)methyl)-5-bromo-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one

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