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- ChemComp-S3N: 7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: S3N
NameName: 7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one

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Chemical information

Composition
Formula: C20H16F3N3O2 / Number of atoms: 44 / Formula weight: 387.355 / Formal charge: 0
Others

4uj9

Type: non-polymer / PDB classification: HETAIN / Three letter code: S3N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UJ9
History
Create componentApr 9, 2015
Initial releaseApr 13, 2016
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

CACTVS 3.385FC(F)(F)c1ccc(cc1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)C2CNCC2c3ccc4c(c3)N=CNC4=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1ccc(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H16F3N3O2/c21-20(22,23)13-4-1-11(2-5-13)18(27)16-9-24-8-15(16)12-3-6-14-17(7-12)25-10-26-19(14)28/h1-7,10,15-16,24H,8-9H2,(H,25,26,28)/t15-,16+/m1/s1

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InChIKey

InChI 1.03XZRRVVLAMWXVRY-CVEARBPZSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4uj9:
Protein Kinase A in complex with an Inhibitor

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