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- ChemComp-3FF: 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3FF
NameName: 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one

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Chemical information

Composition
Formula: C24H21F2NO4 / Number of atoms: 52 / Formula weight: 425.425 / Formal charge: 0
Others

3que

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3FF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QUE
History
Create componentMar 10, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01Fc1ccc(c(F)c1)Nc4cc3c(C(=O)c2c(ccc(OCC(O)CO)c2)CC3)cc4
CACTVS 3.370OC[CH](O)COc1ccc2CCc3cc(Nc4ccc(F)cc4F)ccc3C(=O)c2c1
OpenEye OEToolkits 1.7.0c1cc2c(cc1Nc3ccc(cc3F)F)CCc4ccc(cc4C2=O)OCC(CO)O

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SMILES CANONICAL

CACTVS 3.370OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)cc4F)ccc3C(=O)c2c1
OpenEye OEToolkits 1.7.0c1cc2c(cc1Nc3ccc(cc3F)F)CCc4ccc(cc4C2=O)OC[C@@H](CO)O

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InChI

InChI 1.03InChI=1S/C24H21F2NO4/c25-16-4-8-23(22(26)10-16)27-17-5-7-20-15(9-17)2-1-14-3-6-19(11-21(14)24(20)30)31-13-18(29)12-28/h3-11,18,27-29H,1-2,12-13H2/t18-/m1/s1

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InChIKey

InChI 1.03HXMGCTFLLWPVFM-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one

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PDB entries

Showing all 2 items

PDB-3que:
Human p38 MAP Kinase in Complex with Skepinone-L

PDB-6zqs:
Crystal structure of double-phosphorylated p38alpha with ATF2(83-102)

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