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- ChemComp-734: 5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]quinolin-8-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: 734
NameName: 5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]quinolin-8-ol

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Chemical information

Composition
Formula: C19H14ClN3O2 / Number of atoms: 39 / Formula weight: 351.786 / Formal charge: 0
Others

3nxi
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 734 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NXI
History
Create componentJul 15, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01Clc1cc(c(O)c2ncccc12)C(Nc3ncccc3)c4occc4
CACTVS 3.370Oc1c(cc(Cl)c2cccnc12)[CH](Nc3ccccn3)c4occc4
OpenEye OEToolkits 1.7.0c1ccnc(c1)NC(c2ccco2)c3cc(c4cccnc4c3O)Cl

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SMILES CANONICAL

CACTVS 3.370Oc1c(cc(Cl)c2cccnc12)[C@@H](Nc3ccccn3)c4occc4
OpenEye OEToolkits 1.7.0c1ccnc(c1)N[C@@H](c2ccco2)c3cc(c4cccnc4c3O)Cl

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InChI

InChI 1.03InChI=1S/C19H14ClN3O2/c20-14-11-13(19(24)18-12(14)5-3-9-22-18)17(15-6-4-10-25-15)23-16-7-1-2-8-21-16/h1-11,17,24H,(H,21,23)/t17-/m1/s1

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InChIKey

InChI 1.03SZEZEZHDZJZXEC-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]quinolin-8-ol
OpenEye OEToolkits 1.7.05-chloro-7-[(R)-furan-2-yl-(pyridin-2-ylamino)methyl]quinolin-8-ol

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PDB entries

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PDB-4e26:
BRAF in complex with an organic inhibitor 7898734

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