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- ChemComp-YMK: (2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: YMK
NameName: (2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol

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Chemical information

Composition
Formula: C13H15BF6N4O3 / Number of atoms: 42 / Formula weight: 400.085 / Formal charge: 0
Others

8pf8

Type: non-polymer / PDB classification: HETAIN / Three letter code: YMK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PF8
History
Create componentJun 19, 2023
Initial releaseJan 24, 2024
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 3.385Cn1nc(cc1B(OC[CH](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7B(c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)OCC(CO)O

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SMILES CANONICAL

CACTVS 3.385Cn1nc(cc1B(OC[C@H](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7B(c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)OC[C@@H](CO)O

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InChI

InChI 1.06InChI=1S/C13H15BF6N4O3/c1-23-10(3-8(21-23)12(15,16)17)14(27-6-7(26)5-25)11-4-9(13(18,19)20)22-24(11)2/h3-4,7,25-26H,5-6H2,1-2H3/t7-/m1/s1

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InChIKey

InChI 1.06ZMDZOWFKTCAOKY-SSDOTTSWSA-N

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PDB entries

Showing all 1 items

PDB-8pf8:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-72

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