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- ChemComp-YLZ: [(2~{R})-2,3-bis(oxidanyl)propoxy]-[2-methyl-5-(trifluoromethyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: YLZ
NameName: [(2~{R})-2,3-bis(oxidanyl)propoxy]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]borinic acid

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Chemical information

Composition
Formula: C8H12BF3N2O4 / Number of atoms: 30 / Formula weight: 267.998 / Formal charge: 0
Others

8pf8

Type: non-polymer / PDB classification: HETAIN / Three letter code: YLZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PF8
History
Create componentJun 19, 2023
Modify linking typeJun 27, 2023
Modify aromatic flagAug 10, 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(O)OC[CH](O)CO)C(F)(F)F
OpenEye OEToolkits 2.0.7B(c1cc(nn1C)C(F)(F)F)(O)OCC(CO)O

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=1S/C8H12BF3N2O4/c1-14-7(2-6(13-14)8(10,11)12)9(17)18-4-5(16)3-15/h2,5,15-17H,3-4H2,1H3

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InChIKey

InChI 1.06YSSTVIJJFZPQNG-UHFFFAOYSA-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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