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- ChemComp-WDR: (4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: WDR
NameName: (4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one

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Chemical information

Composition
Formula: C16H19N3O4 / Number of atoms: 42 / Formula weight: 317.34 / Formal charge: 0
Others

3svf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WDR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SVF
History
Create componentJul 13, 2011
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C3Nc2c(cc(c1c(onc1C)C)cc2)C(OCCO)N3C
CACTVS 3.370CN1[CH](OCCO)c2cc(ccc2NC1=O)c3c(C)onc3C
OpenEye OEToolkits 1.7.2Cc1c(c(on1)C)c2ccc3c(c2)C(N(C(=O)N3)C)OCCO

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SMILES CANONICAL

CACTVS 3.370CN1[C@@H](OCCO)c2cc(ccc2NC1=O)c3c(C)onc3C
OpenEye OEToolkits 1.7.2Cc1c(c(on1)C)c2ccc3c(c2)[C@@H](N(C(=O)N3)C)OCCO

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InChI

InChI 1.03InChI=1S/C16H19N3O4/c1-9-14(10(2)23-18-9)11-4-5-13-12(8-11)15(22-7-6-20)19(3)16(21)17-13/h4-5,8,15,20H,6-7H2,1-3H3,(H,17,21)/t15-/m0/s1

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InChIKey

InChI 1.03PRJSSNHOEZPGMA-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one
OpenEye OEToolkits 1.7.2(4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethyloxy)-3-methyl-1,4-dihydroquinazolin-2-one

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PDB entries

Showing all 1 items

PDB-3svf:
Crystal Structure of the first bromodomain of human BRD4 in complex with a dihydro-quinazolin ligand

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