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- ChemComp-6DL: 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6DL
NameName: 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one

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Chemical information

Composition
Formula: C14H9BrFN3O3 / Number of atoms: 31 / Formula weight: 366.142 / Formal charge: 0
Others

5j2x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6DL / Model coordinates PDB-ID: 5J2X
History
Create componentMar 30, 2016
Initial releaseDec 6, 2017
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 3.385Oc1cc(O)c(cc1Br)C2=NNC(=O)N2c3ccccc3F
OpenEye OEToolkits 2.0.5c1ccc(c(c1)N2C(=NNC2=O)c3cc(c(cc3O)O)Br)F

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SMILES CANONICAL

CACTVS 3.385Oc1cc(O)c(cc1Br)C2=NNC(=O)N2c3ccccc3F
OpenEye OEToolkits 2.0.5c1ccc(c(c1)N2C(=NNC2=O)c3cc(c(cc3O)O)Br)F

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InChI

InChI 1.03InChI=1S/C14H9BrFN3O3/c15-8-5-7(11(20)6-12(8)21)13-17-18-14(22)19(13)10-4-2-1-3-9(10)16/h1-6,20-21H,(H,18,22)

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InChIKey

InChI 1.03WTHWBOWCSOCLLT-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-5j2x:
Crystal Structure of Hsp90-alpha N-domain in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one

PDB-5j8m:
Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one

PDB-5j8u:
Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one

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