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- ChemComp-LIF: N-{4-[4-AMINO-6-(4-METHOXYPHENYL)FURO[2,3-D]PYRIMIDIN-5-YL]PHENYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: LIF
NameName: N-{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-D]pyrimidin-5-yl]phenyl}-N'-[2-fluoro-5-(trifluoromethyl)phenyl]urea
Synonyms: N-(4-{4-AMINO-6-[4-(METHYLOXY)PHENYL]FURO[2,3-D]PYRIMIDIN-5-YL}PHENYL)-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA

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Chemical information

Composition
Formula: C27H19F4N5O3 / Number of atoms: 58 / Formula weight: 537.465 / Formal charge: 0
Others

1ywn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LIF / Model coordinates PDB-ID: 1YWN
History
Create componentFeb 22, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04FC(F)(F)c1cc(c(F)cc1)NC(=O)Nc5ccc(c2c4c(ncnc4oc2c3ccc(OC)cc3)N)cc5
CACTVS 3.341COc1ccc(cc1)c2oc3ncnc(N)c3c2c4ccc(NC(=O)Nc5cc(ccc5F)C(F)(F)F)cc4
OpenEye OEToolkits 1.5.0COc1ccc(cc1)c2c(c3c(ncnc3o2)N)c4ccc(cc4)NC(=O)Nc5cc(ccc5F)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)c2oc3ncnc(N)c3c2c4ccc(NC(=O)Nc5cc(ccc5F)C(F)(F)F)cc4
OpenEye OEToolkits 1.5.0COc1ccc(cc1)c2c(c3c(ncnc3o2)N)c4ccc(cc4)NC(=O)Nc5cc(ccc5F)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)

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InChIKey

InChI 1.03FGZIONRFHVNRJB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits 1.5.03-[4-[4-amino-6-(4-methoxyphenyl)furo[5,4-d]pyrimidin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea

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PDB entries

Showing all 1 items

PDB-1ywn:
Vegfr2 in complex with a novel 4-amino-furo[2,3-d]pyrimidine

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