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- ChemComp-9SF: 3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9SF
NameName: 3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one

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Chemical information

Composition
Formula: C16H19N3O3 / Number of atoms: 41 / Formula weight: 301.34 / Formal charge: 0
Others

6a88

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9SF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A88
History
Create componentJul 17, 2018
Initial releaseOct 23, 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 12.01N=2c1ccccc1C(N(C=2)CC(=O)CC3NCCCC3O)=O
CACTVS 3.385O[CH]1CCCN[CH]1CC(=O)CN2C=Nc3ccccc3C2=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)N(C=N2)CC(=O)CC3C(CCCN3)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CCCN[C@@H]1CC(=O)CN2C=Nc3ccccc3C2=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)N(C=N2)CC(=O)C[C@@H]3[C@H](CCCN3)O

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InChI

InChI 1.03InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1

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InChIKey

InChI 1.03FWVHWDSCPKXMDB-CABCVRRESA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
OpenEye OEToolkits 2.0.63-[2-oxidanylidene-3-[(2~{R},3~{S})-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one

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PDB entries

Showing all 5 items

PDB-6a88:
Crystal Structure of T. gondii prolyl tRNA synthetase with Febrifugine and ATP Analog

PDB-7f9q:
Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor L97 and Febrifugine

PDB-7f9r:
Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor L95, L-Proline and Febrifugine

PDB-7f9s:
Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor T35 and Febrifugine (FF)

PDB-7vc5:
Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor T35 and Febrifugine (FF) at 1.61 A resolution

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