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- ChemComp-094: 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 094
NameName: 1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydro-4-pyridinyl)-3,4-dihydropyrido[3,2-D]pyrimidin-2(1H)-one

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Chemical information

Composition
Formula: C24H18Cl2F2N4OS / Number of atoms: 52 / Formula weight: 519.394 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 94
History
Create componentMar 27, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 10.04Clc1cccc(Cl)c1N3c2cc(c(nc2CNC3=O)Sc4ccc(F)cc4F)C5=CCNCC5
CACTVS 3.341Fc1ccc(Sc2nc3CNC(=O)N(c3cc2C4=CCNCC4)c5c(Cl)cccc5Cl)c(F)c1
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)N2c3cc(c(nc3CNC2=O)Sc4ccc(cc4F)F)C5=CCNCC5)Cl

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SMILES CANONICAL

CACTVS 3.341Fc1ccc(Sc2nc3CNC(=O)N(c3cc2C4=CCNCC4)c5c(Cl)cccc5Cl)c(F)c1
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)N2c3cc(c(nc3CNC2=O)Sc4ccc(cc4F)F)C5=CCNCC5)Cl

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InChI

InChI 1.03InChI=1S/C24H18Cl2F2N4OS/c25-16-2-1-3-17(26)22(16)32-20-11-15(13-6-8-29-9-7-13)23(31-19(20)12-30-24(32)33)34-21-5-4-14(27)10-18(21)28/h1-6,10-11,29H,7-9,12H2,(H,30,33)

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InChIKey

InChI 1.03PZUXNWPJBLCJKB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.01-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[6,5-e]pyrimidin-2-one

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PDB entries

Showing all 1 items

PDB-1ouy:
The structure of p38 alpha in complex with a dihydropyrido-pyrimidine inhibitor

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