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- ChemComp-X7E: (4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYDROXY)METHYL]-4-(3-HYDROXYPHEN... -

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Basic information

EntryDatabase: PDB chemical components / ID: X7E
NameName: (4R)-5-[(S)-(3,4-difluorophenyl)(hydroxy)methyl]-4-(3-hydroxyphenyl)-1,6-dimethyl-3,4-dihydropyrimidine-2(1H)-thione
Synonyms: (R)-(3,4-DIFLUOROPHENYL)(4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)

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Chemical information

Composition
Formula: C19H18F2N2O2S / Number of atoms: 44 / Formula weight: 376.42 / Formal charge: 0
Others

2x7e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X7E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X7E
History
Create componentFeb 26, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04S=C2NC(c1cccc(O)c1)C(=C(N2C)C)C(O)c3ccc(F)c(F)c3
CACTVS 3.352CN1C(=C([CH](O)c2ccc(F)c(F)c2)[CH](NC1=S)c3cccc(O)c3)C
OpenEye OEToolkits 1.6.1CC1=C(C(NC(=S)N1C)c2cccc(c2)O)C(c3ccc(c(c3)F)F)O

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SMILES CANONICAL

CACTVS 3.352CN1C(=C([C@@H](O)c2ccc(F)c(F)c2)[C@H](NC1=S)c3cccc(O)c3)C
OpenEye OEToolkits 1.6.1CC1=C([C@H](NC(=S)N1C)c2cccc(c2)O)[C@H](c3ccc(c(c3)F)F)O

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InChI

InChI 1.03InChI=1S/C19H18F2N2O2S/c1-10-16(18(25)12-6-7-14(20)15(21)9-12)17(22-19(26)23(10)2)11-4-3-5-13(24)8-11/h3-9,17-18,24-25H,1-2H3,(H,22,26)/t17-,18+/m1/s1

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InChIKey

InChI 1.03WGZRWWKQRQTPSR-MSOLQXFVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R)-5-[(S)-(3,4-difluorophenyl)(hydroxy)methyl]-4-(3-hydroxyphenyl)-1,6-dimethyl-3,4-dihydropyrimidine-2(1H)-thione
OpenEye OEToolkits 1.6.1(4R)-5-[(S)-(3,4-difluorophenyl)-hydroxy-methyl]-4-(3-hydroxyphenyl)-1,6-dimethyl-3,4-dihydropyrimidine-2-thione

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PDB entries

Showing all 1 items

PDB-2x7e:
Crystal structure of human kinesin Eg5 in complex with (R)-fluorastrol

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