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- ChemComp-I0Z: 1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbon... -

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Basic information

EntryDatabase: PDB chemical components / ID: I0Z
NameName: 1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one

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Chemical information

Composition
Formula: C29H39N5O2 / Number of atoms: 75 / Formula weight: 489.652 / Formal charge: 0
Others

8pxa

Type: non-polymer / PDB classification: HETAIN / Three letter code: I0Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PXA
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 3.385CC(C)N1CCC(CC1)C(=O)N2CCC[CH](C2)Cn3c4ccccc4nc3C5=CN(C)C(=O)C(=C5)C
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2CC4CCCN(C4)C(=O)C5CCN(CC5)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)N1CCC(CC1)C(=O)N2CCC[C@H](C2)Cn3c4ccccc4nc3C5=CN(C)C(=O)C(=C5)C
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2C[C@@H]4CCCN(C4)C(=O)C5CCN(CC5)C(C)C

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InChI

InChI 1.06InChI=1S/C29H39N5O2/c1-20(2)32-14-11-23(12-15-32)29(36)33-13-7-8-22(17-33)18-34-26-10-6-5-9-25(26)30-27(34)24-16-21(3)28(35)31(4)19-24/h5-6,9-10,16,19-20,22-23H,7-8,11-15,17-18H2,1-4H3/t22-/m1/s1

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InChIKey

InChI 1.06WSHVXKCBHNIVJO-JOCHJYFZSA-N

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PDB entries

Showing all 1 items

PDB-8pxa:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (S)-5-(1-((1-(1-isopropylpiperidine-4-carbonyl)piperidin-3-yl)methyl)-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one

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