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- ChemComp-F9O: (2R,3S)-2-[3-[4,5-bis(chloranyl)benzimidazol-1-yl]propyl]piperidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: F9O
NameName: (2R,3S)-2-[3-[4,5-bis(chloranyl)benzimidazol-1-yl]propyl]piperidin-3-ol

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Chemical information

Composition
Formula: C15H19Cl2N3O / Number of atoms: 40 / Formula weight: 328.237 / Formal charge: 0
Others

7bx6
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: F9O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BX6
History
Create componentApr 20, 2020
Initial releaseJul 5, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / 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]1CCCn2cnc3c(Cl)c(Cl)ccc23
OpenEye OEToolkits 2.0.7c1cc(c(c2c1n(cn2)CCCC3C(CCCN3)O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CCCN[C@@H]1CCCn2cnc3c(Cl)c(Cl)ccc23
OpenEye OEToolkits 2.0.7c1cc(c(c2c1n(cn2)CCC[C@@H]3[C@H](CCCN3)O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C15H19Cl2N3O/c16-10-5-6-12-15(14(10)17)19-9-20(12)8-2-3-11-13(21)4-1-7-18-11/h5-6,9,11,13,18,21H,1-4,7-8H2/t11-,13+/m1/s1

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InChIKey

InChI 1.03VXCNMWNXDDMFSX-YPMHNXCESA-N

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PDB entries

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PDB-7y1w:
Controlling fibrosis using compound with novel binding mode to prolyl-tRNA synthetase 1

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