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- ChemComp-V0R: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{S})-oxidanyl(pyridin-3-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: V0R
NameName: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{S})-oxidanyl(pyridin-3-yl)methyl]phenol

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Chemical information

Composition
Formula: C17H16N2O3 / Number of atoms: 38 / Formula weight: 296.321 / Formal charge: 0
Others

8ckf

Type: non-polymer / PDB classification: HETAIN / Three letter code: V0R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CKF
History
Create componentFeb 20, 2023
Initial releaseAug 2, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3cccnc3
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3cccnc3)O

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)c3cccnc3
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2cc(cc(c2)O)[C@@H](c3cccnc3)O

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InChI

InChI 1.06InChI=1S/C17H16N2O3/c1-10-16(11(2)22-19-10)13-6-14(8-15(20)7-13)17(21)12-4-3-5-18-9-12/h3-9,17,20-21H,1-2H3/t17-/m1/s1

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InChIKey

InChI 1.06RFDVEAHRRMEOHK-QGZVFWFLSA-N

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PDB entries

Showing all 1 items

PDB-8ckf:
Crystal Structure of the first bromodomain of human BRD4 L94C variant in complex with racemic 3,5-dimethylisoxazol ligand

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