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- ChemComp-4L7: 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4L7
NameName: 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one

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Chemical information

Composition
Formula: C17H14BrN3O2S / Number of atoms: 38 / Formula weight: 404.281 / Formal charge: 0
Others

4z83

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4L7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Z83
History
Create componentApr 8, 2015
Initial releaseDec 2, 2015
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

ACDLabs 12.01C(=O)(C1C(CNC1)c3cc2N=CNC(=O)c2cc3)c4ccc(Br)s4
CACTVS 3.385Brc1sc(cc1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
OpenEye OEToolkits 1.9.2c1cc2c(cc1C3CNCC3C(=O)c4ccc(s4)Br)N=CNC2=O

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SMILES CANONICAL

CACTVS 3.385Brc1sc(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3
OpenEye OEToolkits 1.9.2c1cc2c(cc1[C@H]3CNC[C@@H]3C(=O)c4ccc(s4)Br)N=CNC2=O

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InChI

InChI 1.03InChI=1S/C17H14BrN3O2S/c18-15-4-3-14(24-15)16(22)12-7-19-6-11(12)9-1-2-10-13(5-9)20-8-21-17(10)23/h1-5,8,11-12,19H,6-7H2,(H,20,21,23)/t11-,12+/m1/s1

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InChIKey

InChI 1.03ZYTJGVHIDBAIRI-NEPJUHHUSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one
OpenEye OEToolkits 1.9.27-[(3S,4R)-4-(5-bromanylthiophen-2-yl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one

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PDB entries

Showing all 2 items

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

PDB-4z83:
PKAB3 in complex with pyrrolidine inhibitor 47a

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