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- ChemComp-DWB: (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9... -

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Basic information

EntryDatabase: PDB chemical components / ID: DWB
NameName: (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine

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Chemical information

Composition
Formula: C22H16ClFN2O3 / Number of atoms: 45 / Formula weight: 410.825 / Formal charge: 0
Others

4frj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DWB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FRJ
History
Create componentJul 3, 2012
Initial releaseSep 7, 2012
External linksUniChem / ChemSpider / PubChem / 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 12.01Clc1cc(c(F)cc1)c5ccc4Oc2c(cc(OC)cc2)C3(N=C(OC3)N)c4c5
CACTVS 3.370COc1ccc2Oc3ccc(cc3[C]4(COC(=N4)N)c2c1)c5cc(Cl)ccc5F
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)C3(COC(=N3)N)c4cc(ccc4O2)c5cc(ccc5F)Cl

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SMILES CANONICAL

CACTVS 3.370COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cc(Cl)ccc5F
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cc(ccc5F)Cl

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InChI

InChI 1.03InChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)/t22-/m0/s1

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InChIKey

InChI 1.03WIRKEQRUHLXVOQ-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine
OpenEye OEToolkits 1.7.6(4S)-2'-(5-chloranyl-2-fluoranyl-phenyl)-7'-methoxy-spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

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PDB entries

Showing all 1 items

PDB-4frj:
Crystal structure of BACE1 in complex with aminooxazoline xanthene 9l

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