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- ChemComp-P9L: 1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1... -

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Basic information

EntryDatabase: PDB chemical components / ID: P9L
NameName: 1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one

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Chemical information

Composition
Formula: C14H19N3O4S / Number of atoms: 41 / Formula weight: 325.383 / Formal charge: 0
Others

4a9l

Type: non-polymer / PDB classification: HETAIN / Three letter code: P9L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A9L
History
Create componentNov 26, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O=S(=O)(N1CCOCC1)c3cc2c(N(C(=O)N(C)C2)C)cc3
CACTVS 3.385CN1Cc2cc(ccc2N(C)C1=O)[S](=O)(=O)N3CCOCC3
OpenEye OEToolkits 1.9.2CN1Cc2cc(ccc2N(C1=O)C)S(=O)(=O)N3CCOCC3

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SMILES CANONICAL

CACTVS 3.385CN1Cc2cc(ccc2N(C)C1=O)[S](=O)(=O)N3CCOCC3
OpenEye OEToolkits 1.9.2CN1Cc2cc(ccc2N(C1=O)C)S(=O)(=O)N3CCOCC3

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InChI

InChI 1.03InChI=1S/C14H19N3O4S/c1-15-10-11-9-12(3-4-13(11)16(2)14(15)18)22(19,20)17-5-7-21-8-6-17/h3-4,9H,5-8,10H2,1-2H3

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InChIKey

InChI 1.03LFBDSGLXLXJATE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one
OpenEye OEToolkits 1.9.21,3-dimethyl-6-morpholin-4-ylsulfonyl-4H-quinazolin-2-one

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PDB entries

Showing all 1 items

PDB-4a9l:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-DIMETHYL-6-(MORPHOLINE- 4-SULFONYL)-1,2,3,4-TETRAHYDROQUINAZOLIN-2-ONE

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