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- ChemComp-U2E: methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: U2E
NameName: methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate

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Chemical information

Composition
Formula: C25H31N3O6 / Number of atoms: 65 / Formula weight: 469.53 / Formal charge: 0
Others

7blc

Type: non-polymer / PDB classification: HETAIN / Three letter code: U2E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BLC
History
Create componentJan 19, 2021
Initial releaseMar 2, 2022
External linksUniChem / ChemSpider / BindingDB / 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 3.385CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCNCC3)c(c2)C(=O)OC)C(C)=O
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1NC(=O)c2ccc(c(c2)C(=O)OC)OCCN3CCNCC3)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCNCC3)c(c2)C(=O)OC)C(C)=O
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1NC(=O)c2ccc(c(c2)C(=O)OC)OCCN3CCNCC3)C(=O)C

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InChI

InChI 1.03InChI=1S/C25H31N3O6/c1-4-33-23-8-5-18(17(2)29)16-21(23)27-24(30)19-6-7-22(20(15-19)25(31)32-3)34-14-13-28-11-9-26-10-12-28/h5-8,15-16,26H,4,9-14H2,1-3H3,(H,27,30)

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InChIKey

InChI 1.03LQHWWGHAUAZICR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7blc:
BAZ2A bromodomain in complex with compound UP39

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