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- ChemComp-WU1: 2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: WU1
NameName: 2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine

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Chemical information

Composition
Formula: C27H31ClN4O2 / Number of atoms: 65 / Formula weight: 479.014 / Formal charge: 0
Others

7kpy

Type: non-polymer / PDB classification: HETAIN / Three letter code: WU1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KPY
History
Create componentNov 13, 2020
Initial releaseMay 19, 2021
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 3.385COc1ccc(CCc2nc3cc(ccn3c2NC4CCCCC4)c5c(C)onc5C)cc1Cl
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccn3c(c2)nc(c3NC4CCCCC4)CCc5ccc(c(c5)Cl)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CCc2nc3cc(ccn3c2NC4CCCCC4)c5c(C)onc5C)cc1Cl
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccn3c(c2)nc(c3NC4CCCCC4)CCc5ccc(c(c5)Cl)OC

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InChI

InChI 1.03InChI=1S/C27H31ClN4O2/c1-17-26(18(2)34-31-17)20-13-14-32-25(16-20)30-23(27(32)29-21-7-5-4-6-8-21)11-9-19-10-12-24(33-3)22(28)15-19/h10,12-16,21,29H,4-9,11H2,1-3H3

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InChIKey

InChI 1.03NZXSWCLCRDCHGN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7kpy:
Crystal structure of CBP bromodomain liganded with UMB298 (compound 23)

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