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- ChemComp-QIE: N-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-L-prolinamide -

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Basic information

EntryDatabase: PDB chemical components / ID: QIE
NameName: N-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-L-prolinamide

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Chemical information

Composition
Formula: C19H17BrN4O2 / Number of atoms: 43 / Formula weight: 413.268 / Formal charge: 0
Others

8d95

Type: non-polymer / PDB classification: HETAIN / Three letter code: QIE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8D95
History
Create componentJun 10, 2022
Initial releaseNov 2, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01O=C(Nc1cccc(Br)n1)C1CCCN1C(=O)Cc1cccc(C#N)c1
CACTVS 3.385Brc1cccc(NC(=O)[CH]2CCCN2C(=O)Cc3cccc(c3)C#N)n1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C#N)CC(=O)N2CCCC2C(=O)Nc3cccc(n3)Br

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SMILES CANONICAL

CACTVS 3.385Brc1cccc(NC(=O)[C@@H]2CCCN2C(=O)Cc3cccc(c3)C#N)n1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C#N)CC(=O)N2CCC[C@H]2C(=O)Nc3cccc(n3)Br

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InChI

InChI 1.03InChI=1S/C19H17BrN4O2/c20-16-7-2-8-17(22-16)23-19(26)15-6-3-9-24(15)18(25)11-13-4-1-5-14(10-13)12-21/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H,22,23,26)/t15-/m0/s1

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InChIKey

InChI 1.03GFCSVBQGHZQNKJ-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-L-prolinamide
OpenEye OEToolkits 2.0.7(2~{S})-~{N}-(6-bromanylpyridin-2-yl)-1-[2-(3-cyanophenyl)ethanoyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-8d95:
Scaffold Hopping via Ring Opening Enables Identification of Acyclic Compounds as New Complement Factor D Inhibitors

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