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- ChemComp-53W: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 53W
NameName: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole

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Chemical information

Composition
Formula: C27H32N4O3 / Number of atoms: 66 / Formula weight: 460.568 / Formal charge: 0
Others

5cfw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 53W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CFW
History
Create componentJul 22, 2015
Initial releaseApr 20, 2016
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

ACDLabs 12.01c1(c(c(C)on1)c5cc4c(n(CCN2CCOCC2)c(CCc3ccc(OC)cc3)n4)cc5)C
CACTVS 3.385COc1ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc5C)cc1
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccc(cc5)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc5C)cc1
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccc(cc5)OC

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InChI

InChI 1.03InChI=1S/C27H32N4O3/c1-19-27(20(2)34-29-19)22-7-10-25-24(18-22)28-26(11-6-21-4-8-23(32-3)9-5-21)31(25)13-12-30-14-16-33-17-15-30/h4-5,7-10,18H,6,11-17H2,1-3H3

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InChIKey

InChI 1.03RQFUKBAHMUVXDA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
OpenEye OEToolkits 1.9.24-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]benzimidazol-1-yl]ethyl]morpholine

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PDB entries

Showing all 3 items

PDB-5cfw:
Selective pharmacological inhibition of the CREB binding protein bromodomain regulates inflammatory cytokines in macrophages and RGS4 in neurons

PDB-5cgp:
Selective pharmacological inhibition of the CREB binding protein bromodomain regulates inflammatory cytokines in macrophages and RGS4 in neurons

PDB-6dmj:
A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain

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