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- ChemComp-YLN: bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide -

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Basic information

EntryDatabase: PDB chemical components / ID: YLN
NameName: bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide

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Chemical information

Composition
Formula: C10H10BF6N4O2 / Number of atoms: 33 / Formula weight: 343.013 / Formal charge: -1
Others

8pf8

Type: non-polymer / PDB classification: HETAIN / Three letter code: YLN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PF8
History
Create componentJun 19, 2023
Modify coordinatesJul 18, 2023
Modify leaving atom flagAug 10, 2023
Modify formal chargeAug 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(cc1[B-](O)(O)c2cc(nn2C)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7[B-](c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)(O)O

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SMILES CANONICAL

CACTVS 3.385Cn1nc(cc1[B-](O)(O)c2cc(nn2C)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7[B-](c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)(O)O

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InChI

InChI 1.06InChI=1S/C10H10BF6N4O2/c1-20-7(3-5(18-20)9(12,13)14)11(22,23)8-4-6(10(15,16)17)19-21(8)2/h3-4,22-23H,1-2H3/q-1

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InChIKey

InChI 1.06XCHJAGXOPCFIKR-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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