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- ChemComp-YW4: 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: YW4
NameName: 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide

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Chemical information

Composition
Formula: C28H27N3O3 / Number of atoms: 61 / Formula weight: 453.532 / Formal charge: 0
Others

5s9p

Type: non-polymer / PDB classification: HETAIN / Three letter code: YW4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S9P
History
Create componentApr 1, 2021
Initial releaseSep 29, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01Cc1noc(C)c1c1cc2c(c(c1)C(N)=O)c1ccc(cc1n2Cc1ccccc1)C(C)(C)O
CACTVS 3.385Cc1onc(C)c1c2cc3n(Cc4ccccc4)c5cc(ccc5c3c(c2)C(N)=O)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)Cc5ccccc5)C(C)(C)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1c2cc3n(Cc4ccccc4)c5cc(ccc5c3c(c2)C(N)=O)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)Cc5ccccc5)C(C)(C)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C28H27N3O3/c1-16-25(17(2)34-30-16)19-12-22(27(29)32)26-21-11-10-20(28(3,4)33)14-23(21)31(24(26)13-19)15-18-8-6-5-7-9-18/h5-14,33H,15H2,1-4H3,(H2,29,32)

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InChIKey

InChI 1.03CPMHHQADTDWUSX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide
OpenEye OEToolkits 2.0.72-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-oxidanylpropan-2-yl)-9-(phenylmethyl)carbazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5s9p:
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide

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