ChemComp-3PF: 3-methyl-3,4-dihydroquinazolin-2(1H)-one

Basic information

• Entry: Database: PDB chemical components / ID: 3PF
• Name: Name: 3-methyl-3,4-dihydroquinazolin-2(1H)-one

Chemical information

Composition

Formula: C₉H₁₀N₂O / Number of atoms: 22 / Formula weight: 162.188 / Formal charge: 0

Others

3p1f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3PF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P1F

History

Create component	Oct 1, 2010
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011

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Details

SMILES

• ACDLabs 12.01: O=C2Nc1c(cccc1)CN2C
• CACTVS 3.370: CN1Cc2ccccc2NC1=O
• OpenEye OEToolkits 1.7.0: CN1Cc2ccccc2NC1=O

SMILES CANONICAL

• CACTVS 3.370: CN1Cc2ccccc2NC1=O
• OpenEye OEToolkits 1.7.0: CN1Cc2ccccc2NC1=O

InChI

• InChI 1.03: InChI=1S/C9H10N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-5H,6H2,1H3,(H,10,12)

InChIKey

• InChI 1.03: GINUUQLRYXHAPB-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 3-methyl-3,4-dihydroquinazolin-2(1H)-one
• OpenEye OEToolkits 1.7.0: 3-methyl-1,4-dihydroquinazolin-2-one

PDB entries

Showing all 5 items

PDB-3p1f:
Crystal structure of the bromodomain of human CREBBP in complex with a hydroquinazolin ligand

PDB-4a9e:
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-methyl-1,2,3,4- tetrahydroquinazolin-2-one

PDB-4don:
Brd4 Bromodomain 1 complex with a fragment 3,4-Dihydro-3-methyl-2(1H)-quinazolinon

PDB-5s8n:
XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with E07179c (space group C2)

PDB-5s8p:
XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with E07179c (space group P212121)