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- ChemComp-B45: 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: B45
NameName: 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one

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Chemical information

Composition
Formula: C28H27Cl3FN3O / Number of atoms: 63 / Formula weight: 546.891 / Formal charge: 0
Others

3gc8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B45 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GC8
History
Create componentFeb 25, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 10.04Fc1ccc(c(Cl)c1)c2cc(cc4c2CNC(=O)N4c3c(Cl)cccc3Cl)C5CCN(C(C)C)CC5
CACTVS 3.341CC(C)N1CCC(CC1)c2cc3N(C(=O)NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl
OpenEye OEToolkits 1.5.0CC(C)N1CCC(CC1)c2cc(c3c(c2)N(C(=O)NC3)c4c(cccc4Cl)Cl)c5ccc(cc5Cl)F

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SMILES CANONICAL

CACTVS 3.341CC(C)N1CCC(CC1)c2cc3N(C(=O)NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl
OpenEye OEToolkits 1.5.0CC(C)N1CCC(CC1)c2cc(c3c(c2)N(C(=O)NC3)c4c(cccc4Cl)Cl)c5ccc(cc5Cl)F

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InChI

InChI 1.03InChI=1S/C28H27Cl3FN3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(32)14-25(20)31)22-15-33-28(36)35(26(22)13-18)27-23(29)4-3-5-24(27)30/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,33,36)

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InChIKey

InChI 1.03KXNNHYBPDFMKQK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one
OpenEye OEToolkits 1.5.05-(2-chloro-4-fluoro-phenyl)-1-(2,6-dichlorophenyl)-7-(1-propan-2-ylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one

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PDB entries

Showing all 3 items

PDB-3gc7:
The structure of p38alpha in complex with a dihydroquinazolinone

PDB-3gc8:
The structure of p38beta C162S in complex with a dihydroquinazolinone

PDB-3gc9:
The structure of p38beta C119S, C162S in complex with a dihydroquinazolinone inhibitor

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