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- ChemComp-3ZC: 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3ZC
NameName: 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methylnaphthalene-1-carboxamide
Commentinhibitor*YM

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Chemical information

Composition
Formula: C26H25N3O4 / Number of atoms: 58 / Formula weight: 443.494 / Formal charge: 0
Others

4rwl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3ZC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RWL
History
Create componentDec 12, 2014
Initial releaseApr 15, 2015
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / 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 12.01O=C(NC)c5cccc4cc(Oc2c3cc(OC)c(OCC1(N)CC1)cc3ncc2)ccc45
CACTVS 3.385CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
OpenEye OEToolkits 1.7.6CNC(=O)c1cccc2c1ccc(c2)Oc3ccnc4c3cc(c(c4)OCC5(CC5)N)OC

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
OpenEye OEToolkits 1.7.6CNC(=O)c1cccc2c1ccc(c2)Oc3ccnc4c3cc(c(c4)OCC5(CC5)N)OC

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InChI

InChI 1.03InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)

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InChIKey

InChI 1.03CUDVHEFYRIWYQD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methylnaphthalene-1-carboxamide
OpenEye OEToolkits 1.7.66-[7-[(1-azanylcyclopropyl)methoxy]-6-methoxy-quinolin-4-yl]oxy-N-methyl-naphthalene-1-carboxamide

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PDB entries

Showing all 1 items

PDB-4rwl:
Crystal structure of FGFR1 (C488A, C584C) in complex with 6-(7-((1-aminocyclopropyl) methoxy)-6-methoxyquinolin-4-yloxy)-N-methyl-1-naphthamide (E3810)

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