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- ChemComp-MRW: 7-chloroquinolin-4-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: MRW
NameName: 7-chloroquinolin-4-ol

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Chemical information

Composition
Formula: C9H6ClNO / Number of atoms: 18 / Formula weight: 179.603 / Formal charge: 0
Others

4mrw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MRW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MRW
History
Create componentSep 20, 2013
Initial releaseMay 14, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01Clc1cc2nccc(O)c2cc1
CACTVS 3.385Oc1ccnc2cc(Cl)ccc12
OpenEye OEToolkits 1.7.6c1cc2c(ccnc2cc1Cl)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccnc2cc(Cl)ccc12
OpenEye OEToolkits 1.7.6c1cc2c(ccnc2cc1Cl)O

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InChI

InChI 1.03InChI=1S/C9H6ClNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-5H,(H,11,12)

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InChIKey

InChI 1.03XMFXTXKSWIDMER-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-chloroquinolin-4-ol
OpenEye OEToolkits 1.7.67-chloranylquinolin-4-ol

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PDB entries

Showing all 1 items

PDB-4mrw:
Crystal structure of PDE10A2 with fragment ZT0120 (7-chloroquinolin-4-ol)

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