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- ChemComp-Y36: N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y36
NameName: N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide

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Chemical information

Composition
Formula: C29H30N6O3S / Number of atoms: 69 / Formula weight: 542.652 / Formal charge: 0
Others

7jkx

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y36 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JKX
History
Create componentJul 30, 2020
Initial releaseJun 23, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01c2(cc(C1=CN(C(C(=C1)NC)=O)C)cc3c2ccn3C(c4ncccc4)(c5ncccc5)C)NS(CC)(=O)=O
CACTVS 3.385CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC)C

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC)C

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InChI

InChI 1.03InChI=1S/C29H30N6O3S/c1-5-39(37,38)33-23-16-20(21-17-24(30-3)28(36)34(4)19-21)18-25-22(23)12-15-35(25)29(2,26-10-6-8-13-31-26)27-11-7-9-14-32-27/h6-19,30,33H,5H2,1-4H3

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InChIKey

InChI 1.03LWAOKJXRYBDGOH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide
OpenEye OEToolkits 2.0.7~{N}-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-(methylamino)-6-oxidanylidene-pyridin-3-yl]indol-4-yl]ethanesulfonamide

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PDB entries

Showing all 1 items

PDB-7jkx:
Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with YF3-6

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