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- ChemComp-0SF: (2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-(1,1,2,2-te... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0SF
NameName: (2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-(1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoropropan-2-ol

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Chemical information

Composition
Formula: C24H21ClF7N3O3 / Number of atoms: 59 / Formula weight: 567.884 / Formal charge: 0
Others

4f2a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0SF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F2A
History
Create componentMay 21, 2012
Initial releaseAug 31, 2012
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01FC(F)C(F)(F)Oc1cccc(c1)CN(c3nc(Oc2cc(c(Cl)cc2)CC)ccn3)CC(O)C(F)(F)F
CACTVS 3.370CCc1cc(Oc2ccnc(n2)N(C[CH](O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)ccc1Cl
OpenEye OEToolkits 1.7.6CCc1cc(ccc1Cl)Oc2ccnc(n2)N(Cc3cccc(c3)OC(C(F)F)(F)F)CC(C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.370CCc1cc(Oc2ccnc(n2)N(C[C@@H](O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)ccc1Cl
OpenEye OEToolkits 1.7.6CCc1cc(ccc1Cl)Oc2ccnc(n2)N(Cc3cccc(c3)OC(C(F)F)(F)F)C[C@H](C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C24H21ClF7N3O3/c1-2-15-11-16(6-7-18(15)25)37-20-8-9-33-22(34-20)35(13-19(36)23(28,29)30)12-14-4-3-5-17(10-14)38-24(31,32)21(26)27/h3-11,19,21,36H,2,12-13H2,1H3/t19-/m1/s1

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InChIKey

InChI 1.03BTIIJGFMCVLCET-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-(1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoropropan-2-ol
OpenEye OEToolkits 1.7.6(2R)-3-[[4-(4-chloranyl-3-ethyl-phenoxy)pyrimidin-2-yl]-[[3-[1,1,2,2-tetrakis(fluoranyl)ethoxy]phenyl]methyl]amino]-1,1,1-tris(fluoranyl)propan-2-ol

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PDB entries

Showing all 1 items

PDB-4f2a:
Crystal structure of cholestryl esters transfer protein in complex with inhibitors

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