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- ChemComp-3UT: (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3UT
NameName: (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine

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Chemical information

Composition
Formula: C24H18F2N4O3 / Number of atoms: 51 / Formula weight: 448.422 / Formal charge: 0
Others

4wtu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3UT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WTU
History
Create componentNov 6, 2014
Initial releaseMar 4, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 12.01Fc1ncccc1c6cc5c(Oc3c(F)nc(C2=CCCOC2)cc3C54N=C(OC4)N)cc6
CACTVS 3.385NC1=N[C]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)C5=CCCOC5)c6cccnc6F
OpenEye OEToolkits 1.9.2c1cc(c(nc1)F)c2ccc3c(c2)C4(COC(=N4)N)c5cc(nc(c5O3)F)C6=CCCOC6

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SMILES CANONICAL

CACTVS 3.385NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)C5=CCCOC5)c6cccnc6F
OpenEye OEToolkits 1.9.2c1cc(c(nc1)F)c2ccc3c(c2)[C@@]4(COC(=N4)N)c5cc(nc(c5O3)F)C6=CCCOC6

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InChI

InChI 1.03InChI=1S/C24H18F2N4O3/c25-21-15(4-1-7-28-21)13-5-6-19-16(9-13)24(12-32-23(27)30-24)17-10-18(14-3-2-8-31-11-14)29-22(26)20(17)33-19/h1,3-7,9-10H,2,8,11-12H2,(H2,27,30)/t24-/m0/s1

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InChIKey

InChI 1.03JAZOCUNZCUBRJX-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
OpenEye OEToolkits 1.9.2(4S)-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluoranyl-7'-(2-fluoranylpyridin-3-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

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PDB entries

Showing all 2 items

PDB-4wtu:
Crystal structure of BACE1 in complex with 2-aminooxazoline 3-aza-4-fluoro-xanthene inhibitor 22

PDB-5ux4:
Crystal Structure of Rat Cathepsin D with (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro- 7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3- c]pyridine-5,4'-[1,3]oxazol]-2'-amine

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