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- ChemComp-6LF: 2-[4-[E-2-[5-[(1R)-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1H-i... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6LF
NameName: 2-[4-[E-2-[5-[(1R)-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol
Synonyms: LY2874455

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Chemical information

Composition
Formula: C21H19Cl2N5O2 / Number of atoms: 49 / Formula weight: 444.314 / Formal charge: 0
Others

5jkg

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JKG
History
Create componentMay 1, 2016
Modify nameSep 28, 2016
Modify synonymsSep 28, 2016
Initial releaseOct 5, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / 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

CACTVS 3.385C[CH](Oc1ccc2[nH]nc(C=Cc3cnn(CCO)c3)c2c1)c4c(Cl)cncc4Cl
OpenEye OEToolkits 2.0.6CC(c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)C=Cc4cnn(c4)CCO

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SMILES CANONICAL

CACTVS 3.385C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c4c(Cl)cncc4Cl
OpenEye OEToolkits 2.0.6C[C@H](c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)/C=C/c4cnn(c4)CCO

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InChI

InChI 1.03InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1

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InChIKey

InChI 1.03GKJCVYLDJWTWQU-CXLRFSCWSA-N

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PDB entries

Showing all 3 items

PDB-5jkg:
The crystal structure of FGFR4 kinase domain in complex with LY2874455

PDB-5xff:
Crystal structure of LY2874455 in complex of FGFR4 gatekeeper mutation (V550L)

PDB-5xfj:
Crystal structure of LY2874455 in complex of FGFR4 gatekeeper mutation (V550M)

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