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- ChemComp-HFG: 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxoprop... -

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Basic information

EntryDatabase: PDB chemical components / ID: HFG
NameName: 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
Synonyms: Halofuginone
Commentalkaloid, medication*YM

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Chemical information

Composition
Formula: C16H17BrClN3O3 / Number of atoms: 41 / Formula weight: 414.681 / Formal charge: 0
Others

4hvc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HFG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HVC
History
Create componentNov 9, 2012
Modify nameNov 12, 2012
Initial releaseDec 28, 2012
Modify synonymsFeb 7, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / DrugBank / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01Brc3c(Cl)cc1c(N=CN(C1=O)CC(=O)CC2NCCCC2O)c3
CACTVS 3.370O[CH]1CCCN[CH]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O
OpenEye OEToolkits 1.7.6c1c2c(cc(c1Cl)Br)N=CN(C2=O)CC(=O)CC3C(CCCN3)O

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SMILES CANONICAL

CACTVS 3.370O[C@H]1CCCN[C@@H]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O
OpenEye OEToolkits 1.7.6c1c2c(cc(c1Cl)Br)N=CN(C2=O)CC(=O)C[C@@H]3[C@H](CCCN3)O

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InChI

InChI 1.03InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1

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InChIKey

InChI 1.03LVASCWIMLIKXLA-CABCVRRESA-N

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SYSTEMATIC NAME

ACDLabs 12.017-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
OpenEye OEToolkits 1.7.67-bromanyl-6-chloranyl-3-[2-oxidanylidene-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one

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