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- ChemComp-STT: 2-[(5~{E})-5-[[3-[4-(2-fluoranylphenoxy)phenyl]-1-phenyl-pyrazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: STT
NameName: 2-[(5~{E})-5-[[3-[4-(2-fluoranylphenoxy)phenyl]-1-phenyl-pyrazol-4-yl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

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Chemical information

Composition
Formula: C27H20FN3O5S3 / Number of atoms: 59 / Formula weight: 581.658 / Formal charge: 0
Others

3f81

Type: non-polymer / PDB classification: HETAIN / Three letter code: STT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F81
History
Create componentNov 17, 2008
Modify descriptorJun 4, 2011
Modify formulaFeb 13, 2020
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

CACTVS 3.385O[S](=O)(=O)CCN1C(=S)SC(=Cc2cn(nc2c3ccc(Oc4ccccc4F)cc3)c5ccccc5)C1=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Oc4ccccc4F)C=C5C(=O)N(C(=S)S5)CCS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385O[S](=O)(=O)CCN1C(=S)SC(=C/c2cn(nc2c3ccc(Oc4ccccc4F)cc3)c5ccccc5)/C1=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Oc4ccccc4F)/C=C/5\C(=O)N(C(=S)S5)CCS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C27H20FN3O5S3/c28-22-8-4-5-9-23(22)36-21-12-10-18(11-13-21)25-19(17-31(29-25)20-6-2-1-3-7-20)16-24-26(32)30(27(37)38-24)14-15-39(33,34)35/h1-13,16-17H,14-15H2,(H,33,34,35)/b24-16+

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InChIKey

InChI 1.03JNBMBOFCJMRUHR-LFVJCYFKSA-N

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PDB entries

Showing all 1 items

PDB-3f81:
Interaction of VHR with SA3

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