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- ChemComp-F96: 1-[6-(3-fluorophenyl)benzimidazol-1-yl]-3-[(2R,3S)-3-oxidanylpipe... -

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Basic information

EntryDatabase: PDB chemical components / ID: F96
NameName: 1-[6-(3-fluorophenyl)benzimidazol-1-yl]-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-one

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Chemical information

Composition
Formula: C21H22FN3O2 / Number of atoms: 49 / Formula weight: 367.417 / Formal charge: 0
Others

7bws
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: F96 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BWS
History
Create componentApr 20, 2020
Initial releaseJul 5, 2023
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385O[CH]1CCCN[CH]1CC(=O)Cn2cnc3ccc(cc23)c4cccc(F)c4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)c2ccc3c(c2)n(cn3)CC(=O)CC4C(CCCN4)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CCCN[C@@H]1CC(=O)Cn2cnc3ccc(cc23)c4cccc(F)c4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)c2ccc3c(c2)n(cn3)CC(=O)C[C@@H]4[C@H](CCCN4)O

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InChI

InChI 1.03InChI=1S/C21H22FN3O2/c22-16-4-1-3-14(9-16)15-6-7-18-20(10-15)25(13-24-18)12-17(26)11-19-21(27)5-2-8-23-19/h1,3-4,6-7,9-10,13,19,21,23,27H,2,5,8,11-12H2/t19-,21+/m1/s1

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InChIKey

InChI 1.03VQOVGCNWRLIDFU-CTNGQTDRSA-N

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PDB entries

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PDB-7y28:
Controlling fibrosis using compound with novel binding mode to prolyl-tRNA synthetase 1

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