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- ChemComp-8BQ: 7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8BQ
NameName: 7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one

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Chemical information

Composition
Formula: C19H16FN3O2 / Number of atoms: 41 / Formula weight: 337.348 / Formal charge: 0
Others

4ujb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8BQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UJB
History
Create componentApr 9, 2015
Initial releaseApr 13, 2016
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385Fc1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)C(=O)C2CNCC2c3ccc4c(c3)N=CNC4=O

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(c1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O

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InChI

InChI 1.03InChI=1S/C19H16FN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1

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InChIKey

InChI 1.03POKNNHZYSUAARX-CVEARBPZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.67-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-4ujb:
Protein Kinase A in complex with an Inhibitor

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