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- ChemComp-QBC: 7-chloroquinolin-4-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: QBC
NameName: 7-chloroquinolin-4-amine

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Chemical information

Composition
Formula: C9H7ClN2 / Number of atoms: 19 / Formula weight: 178.618 / Formal charge: 0
Others

8d3n

Type: non-polymer / PDB classification: HETAIN / Three letter code: QBC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8D3N
History
Create componentJun 6, 2022
Initial releaseNov 8, 2023
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

ACDLabs 12.01Clc1cc2nccc(N)c2cc1
CACTVS 3.385Nc1ccnc2cc(Cl)ccc12
OpenEye OEToolkits 2.0.7c1cc2c(ccnc2cc1Cl)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccnc2cc(Cl)ccc12
OpenEye OEToolkits 2.0.7c1cc2c(ccnc2cc1Cl)N

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InChI

InChI 1.03InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)

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InChIKey

InChI 1.03NDRZSRWMMUGOBP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-chloroquinolin-4-amine
OpenEye OEToolkits 2.0.77-chloranylquinolin-4-amine

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PDB entries

Showing all 3 items

PDB-8d3h:
Crystal structure of human Apoptosis-Inducing Factor (AIF) W196A mutant complexed with 7-chloroquinolin-4-amine

PDB-8d3n:
Crystal structure of human Apoptosis-Inducing Factor (AIF) complexed with 7-chloroquinolin-4-amine

PDB-8uc9:
SOS2 co-crystal structure with fragment bound (compound 9)

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