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- ChemComp-7QZ: N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7QZ
NameName: N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide

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Chemical information

Composition
Formula: C35H29F4N7O4S / Number of atoms: 80 / Formula weight: 719.708 / Formal charge: 0
Others

7rui

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7QZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RUI
History
Create componentAug 18, 2021
Initial releaseAug 24, 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

ACDLabs 12.01Fc1ccccc1NC(=O)NC1=CC(=CN(C)C1=O)c1cc2c(ccn2C(C)(c2ccccn2)c2ccccn2)c(c1)NS(=O)(=O)CC(F)(F)F
CACTVS 3.385CN1C=C(C=C(NC(=O)Nc2ccccc2F)C1=O)c3cc(N[S](=O)(=O)CC(F)(F)F)c4ccn(c4c3)[C](C)(c5ccccn5)c6ccccn6
OpenEye OEToolkits 2.0.7CC(c1ccccn1)(c2ccccn2)n3ccc4c3cc(cc4NS(=O)(=O)CC(F)(F)F)C5=CN(C(=O)C(=C5)NC(=O)Nc6ccccc6F)C

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SMILES CANONICAL

CACTVS 3.385CN1C=C(C=C(NC(=O)Nc2ccccc2F)C1=O)c3cc(N[S](=O)(=O)CC(F)(F)F)c4ccn(c4c3)[C@@](C)(c5ccccn5)c6ccccn6
OpenEye OEToolkits 2.0.7CC(c1ccccn1)(c2ccccn2)n3ccc4c3cc(cc4NS(=O)(=O)CC(F)(F)F)C5=CN(C(=O)C(=C5)NC(=O)Nc6ccccc6F)C

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InChI

InChI 1.03InChI=1S/C35H29F4N7O4S/c1-34(30-11-5-7-14-40-30,31-12-6-8-15-41-31)46-16-13-24-27(44-51(49,50)21-35(37,38)39)17-22(19-29(24)46)23-18-28(32(47)45(2)20-23)43-33(48)42-26-10-4-3-9-25(26)36/h3-20,44H,21H2,1-2H3,(H2,42,43,48)

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InChIKey

InChI 1.03RFUGSFUWHIKRES-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide
OpenEye OEToolkits 2.0.71-[5-[1-(1,1-dipyridin-2-ylethyl)-4-[2,2,2-tris(fluoranyl)ethylsulfonylamino]indol-6-yl]-1-methyl-2-oxidanylidene-pyridin-3-yl]-3-(2-fluorophenyl)urea

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PDB entries

Showing all 2 items

PDB-7ruh:
Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with XR844

PDB-7rui:
Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with XR844

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