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- ChemComp-2X4: (4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2X4
NameName: (4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine

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Chemical information

Composition
Formula: C19H18ClN3O3 / Number of atoms: 44 / Formula weight: 371.818 / Formal charge: 0
Others

4pzw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2X4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PZW
History
Create componentApr 1, 2014
Initial releaseMay 14, 2014
External linksUniChem / ChemSpider / 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(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N)cc5
CACTVS 3.385NC1=N[C]2(CO1)[CH]3CCOC[CH]3Oc4ccc(cc24)c5cncc(Cl)c5
OpenEye OEToolkits 1.7.6c1cc2c(cc1c3cc(cnc3)Cl)C4(COC(=N4)N)C5CCOCC5O2

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SMILES CANONICAL

CACTVS 3.385NC1=N[C@]2(CO1)[C@@H]3CCOC[C@H]3Oc4ccc(cc24)c5cncc(Cl)c5
OpenEye OEToolkits 1.7.6c1cc2c(cc1c3cc(cnc3)Cl)[C@@]4(COC(=N4)N)[C@@H]5CCOC[C@H]5O2

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InChI

InChI 1.03InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m1/s1

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InChIKey

InChI 1.03BGRWOLNAPSRJIS-LSBZLQRGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
OpenEye OEToolkits 1.7.6(4aS,5R,10aS)-7-(5-chloranylpyridin-3-yl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine

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PDB entries

Showing all 1 items

PDB-4pzw:
Synthesis, Characterization and PK/PD Studies of a Series of Spirocyclic Pyranochromene BACE1 Inhibitors

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