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- ChemComp-UM6: 7-chloranyl-4-[(3R)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: UM6
NameName: 7-chloranyl-4-[(3R)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one

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Chemical information

Composition
Formula: C18H15ClFN3O / Number of atoms: 39 / Formula weight: 343.783 / Formal charge: 0
Others

8p4h

Type: non-polymer / PDB classification: HETAIN / Three letter code: UM6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8P4H
History
Create componentMay 23, 2023
Initial releaseAug 30, 2023
External linksUniChem / ChemSpider / BindingDB / 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 3.385F[CH]1CCN(C1)C2=NC(=O)N(c3ccccc3)c4cc(Cl)ccc24
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2c3cc(ccc3C(=NC2=O)N4CCC(C4)F)Cl

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SMILES CANONICAL

CACTVS 3.385F[C@@H]1CCN(C1)C2=NC(=O)N(c3ccccc3)c4cc(Cl)ccc24
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2c3cc(ccc3C(=NC2=O)N4CC[C@H](C4)F)Cl

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InChI

InChI 1.06InChI=1S/C18H15ClFN3O/c19-12-6-7-15-16(10-12)23(14-4-2-1-3-5-14)18(24)21-17(15)22-9-8-13(20)11-22/h1-7,10,13H,8-9,11H2/t13-/m1/s1

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InChIKey

InChI 1.06GPTUSHRRTGGGTD-CYBMUJFWSA-N

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PDB entries

Showing all 1 items

PDB-8p4h:
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound IDEAYA cmpd A

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