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- ChemComp-8M6: 2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8M6
NameName: 2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)ethanamide

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Chemical information

Composition
Formula: C24H23N5O4S2 / Number of atoms: 58 / Formula weight: 509.601 / Formal charge: 0
Others

7q3f

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8M6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Q3F
History
Create componentOct 28, 2021
Initial releaseApr 20, 2022
Modify descriptorAug 22, 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 3.385CC(=O)N1CCc2c(C1)sc3N=C(SCC(=O)Nc4cccnc4C)N(Cc5occc5)C(=O)c23
OpenEye OEToolkits 2.0.7Cc1c(cccn1)NC(=O)CSC2=Nc3c(c4c(s3)CN(CC4)C(=O)C)C(=O)N2Cc5ccco5

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCc2c(C1)sc3N=C(SCC(=O)Nc4cccnc4C)N(Cc5occc5)C(=O)c23
OpenEye OEToolkits 2.0.7Cc1c(cccn1)NC(=O)CSC2=Nc3c(c4c(s3)CN(CC4)C(=O)C)C(=O)N2Cc5ccco5

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InChI

InChI 1.06InChI=1S/C24H23N5O4S2/c1-14-18(6-3-8-25-14)26-20(31)13-34-24-27-22-21(23(32)29(24)11-16-5-4-10-33-16)17-7-9-28(15(2)30)12-19(17)35-22/h3-6,8,10H,7,9,11-13H2,1-2H3,(H,26,31)

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InChIKey

InChI 1.06PQYXGDZAWKQEEM-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7q3f:
Bromodomain-containing 4 BD1 in complex with the inhibitor CRCM5484

PDB-7q5o:
Bromodomain-containing 2 BD2 in complex with the inhibitor CRCM5484

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