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- ChemComp-FYB: ~{N}-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-6-fluoran... -

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Basic information

EntryDatabase: PDB chemical components / ID: FYB
NameName: ~{N}-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide

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Chemical information

Composition
Formula: C17H16F3NO4 / Number of atoms: 41 / Formula weight: 355.308 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: FYB / Ideal coordinates details: Corina
History
Create componentAug 17, 2018
Initial releaseMar 27, 2019
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

ACDLabs 12.01C1C(F)(CCC(C1)(CNC(C=2Oc3ccc(F)cc3C(C=2)=O)=O)O)F
CACTVS 3.385OC1(CCC(F)(F)CC1)CNC(=O)C2=CC(=O)c3cc(F)ccc3O2
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)C(=O)C=C(O2)C(=O)NCC3(CCC(CC3)(F)F)O

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SMILES CANONICAL

CACTVS 3.385OC1(CCC(F)(F)CC1)CNC(=O)C2=CC(=O)c3cc(F)ccc3O2
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)C(=O)C=C(O2)C(=O)NCC3(CCC(CC3)(F)F)O

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InChI

InChI 1.03InChI=1S/C17H16F3NO4/c18-10-1-2-13-11(7-10)12(22)8-14(25-13)15(23)21-9-16(24)3-5-17(19,20)6-4-16/h1-2,7-8,24H,3-6,9H2,(H,21,23)

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InChIKey

InChI 1.03PJBRCGHQNUWERQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-6-fluoro-4-oxo-4H-1-benzopyran-2-carboxamide
OpenEye OEToolkits 1.7.6N-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide

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PDB entries

Showing all 3 items

PDB-6hcu:
Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum bound to a difluoro cyclohexyl chromone ligand

PDB-6hcw:
Crystal Structure of Lysyl-tRNA Synthetase from Cryptosporidium parvum complexed with L-lysine and a difluoro cyclohexyl chromone ligand

PDB-6o3f:
Crystal Structure of Lysyl-tRNA Synthetase from Chlamydia trachomatis with complexed with L-lysine and a difluoro cyclohexyl chromone ligand

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