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- ChemComp-1K0: 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazoli... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1K0
NameName: 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one

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Chemical information

Composition
Formula: C20H22N2O5 / Number of atoms: 49 / Formula weight: 370.399 / Formal charge: 0
Others

4j1p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1K0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J1P
History
Create componentFeb 25, 2013
Initial releaseNov 27, 2013
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 12.01O=C2c3c(N=C(c1cc(c(OCCO)c(c1)C)C)N2)cc(OC)cc3OC
CACTVS 3.370COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCO)c(C)c3
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1OCCO)C)C2=Nc3cc(cc(c3C(=O)N2)OC)OC

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SMILES CANONICAL

CACTVS 3.370COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCO)c(C)c3
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1OCCO)C)C2=Nc3cc(cc(c3C(=O)N2)OC)OC

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InChI

InChI 1.03InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)

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InChIKey

InChI 1.03NETXMUIMUZJUTB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one
OpenEye OEToolkits 1.7.62-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5,7-dimethoxy-3H-quinazolin-4-one

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PDB entries

Showing all 6 items

PDB-4j1p:
X-ray crystal structure of bromodomain 2 of human brd2 in complex with rvx208 to 1.08 A resolution

PDB-4j3i:
X-ray crystal structure of bromodomain complex to 1.24 A resolution

PDB-4mr3:
Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolinone ligand (RVX-OH)

PDB-4mr4:
Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolinone ligand (RVX-208)

PDB-4mr5:
Crystal Structure of the second bromodomain of human BRD2 in complex with a quinazolinone ligand (RVX-OH)

PDB-4mr6:
Crystal Structure of the second bromodomain of human BRD2 in complex with a quinazolinone ligand (RVX-208)

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