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- ChemComp-5E3: ~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-2-methoxy-benzenesul... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5E3
NameName: ~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide

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Chemical information

Composition
Formula: C17H18N2O5S / Number of atoms: 43 / Formula weight: 362.4 / Formal charge: 0
Others

7v1u

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7V1U
History
Create componentAug 17, 2021
Initial releaseAug 10, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCc1noc2cc(OC)c(N[S](=O)(=O)c3ccccc3OC)cc12
OpenEye OEToolkits 2.0.7CCc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3ccccc3OC

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SMILES CANONICAL

CACTVS 3.385CCc1noc2cc(OC)c(N[S](=O)(=O)c3ccccc3OC)cc12
OpenEye OEToolkits 2.0.7CCc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3ccccc3OC

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InChI

InChI 1.03InChI=1S/C17H18N2O5S/c1-4-12-11-9-13(16(23-3)10-15(11)24-18-12)19-25(20,21)17-8-6-5-7-14(17)22-2/h5-10,19H,4H2,1-3H3

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InChIKey

InChI 1.03LPTBAUWFDDBHKH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7v1u:
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZJ12

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