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- ChemComp-XDM: ~{N}-[(3-chlorophenyl)methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: XDM
NameName: ~{N}-[(3-chlorophenyl)methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
Synonyms: XDM1

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Chemical information

Composition
Formula: C17H19ClN2O2 / Number of atoms: 41 / Formula weight: 318.798 / Formal charge: 0
Others

5lpj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XDM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LPJ
History
Create componentAug 13, 2016
Modify synonymsMay 3, 2017
Initial releaseAug 16, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / 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 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc(Cl)c2
OpenEye OEToolkits 2.0.6CCc1c(c([nH]c1C(=O)NCc2cccc(c2)Cl)C)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc(Cl)c2
OpenEye OEToolkits 2.0.6CCc1c(c([nH]c1C(=O)NCc2cccc(c2)Cl)C)C(=O)C

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InChI

InChI 1.03InChI=1S/C17H19ClN2O2/c1-4-14-15(11(3)21)10(2)20-16(14)17(22)19-9-12-6-5-7-13(18)8-12/h5-8,20H,4,9H2,1-3H3,(H,19,22)

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InChIKey

InChI 1.03KHTPXNJKROZWBI-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-5lpj:
Crystal structure of the bromodomain of human CREBBP bound to the inhibitor XDM1

PDB-5lpk:
Crystal structure of the bromodomain of human EP300 bound to the inhibitor XDM1

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