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- ChemComp-5YW: N-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5YW
NameName: N-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide

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Chemical information

Composition
Formula: C30H26N4O3 / Number of atoms: 63 / Formula weight: 490.552 / Formal charge: 0
Others

7wox

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5YW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WOX
History
Create componentFeb 4, 2022
Initial releaseApr 13, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 3.385CCCOc1ccc(NC(=O)C#Cc2ccccc2)cc1CNC(=O)c3ccc(cc3)c4ncccn4
OpenEye OEToolkits 2.0.7CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)NC(=O)C#Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CCCOc1ccc(NC(=O)C#Cc2ccccc2)cc1CNC(=O)c3ccc(cc3)c4ncccn4
OpenEye OEToolkits 2.0.7CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)NC(=O)C#Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C30H26N4O3/c1-2-19-37-27-15-14-26(34-28(35)16-9-22-7-4-3-5-8-22)20-25(27)21-33-30(36)24-12-10-23(11-13-24)29-31-17-6-18-32-29/h3-8,10-15,17-18,20H,2,19,21H2,1H3,(H,33,36)(H,34,35)

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InChIKey

InChI 1.03LLWADQIEAQTMON-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7wox:
PPARgamma antagonist (MMT-160)- PPARgamma LBD complex

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