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- ChemComp-68L: N-[(5S)-2'-amino-3-(5,6-dihydro-2H-pyran-3-yl)-5'H-spiro[1-benzop... -

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Basic information

EntryDatabase: PDB chemical components / ID: 68L
NameName: N-[(5S)-2'-amino-3-(5,6-dihydro-2H-pyran-3-yl)-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-7-yl]-5-chloropyridine-2-carboxamide

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Chemical information

Composition
Formula: C25H20ClN5O4 / Number of atoms: 55 / Formula weight: 489.91 / Formal charge: 0
Others

5i3w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 68L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I3W
History
Other modificationFeb 17, 2016
Modify formulaFeb 17, 2016
Initial releaseMar 30, 2016
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 12.01C1OCCC=C1c2ncc3Oc5c(C4(c3c2)COC(=N4)N)cc(cc5)NC(=O)c6ccc(cn6)Cl
CACTVS 3.385NC1=N[C]2(CO1)c3cc(NC(=O)c4ccc(Cl)cn4)ccc3Oc5cnc(cc25)C6=CCCOC6
OpenEye OEToolkits 2.0.4c1cc2c(cc1NC(=O)c3ccc(cn3)Cl)C4(COC(=N4)N)c5cc(ncc5O2)C6=CCCOC6

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SMILES CANONICAL

CACTVS 3.385NC1=N[C@@]2(CO1)c3cc(NC(=O)c4ccc(Cl)cn4)ccc3Oc5cnc(cc25)C6=CCCOC6
OpenEye OEToolkits 2.0.4c1cc2c(cc1NC(=O)c3ccc(cn3)Cl)[C@@]4(COC(=N4)N)c5cc(ncc5O2)C6=CCCOC6

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InChI

InChI 1.03InChI=1S/C25H20ClN5O4/c26-15-3-5-19(28-10-15)23(32)30-16-4-6-21-17(8-16)25(13-34-24(27)31-25)18-9-20(29-11-22(18)35-21)14-2-1-7-33-12-14/h2-6,8-11H,1,7,12-13H2,(H2,27,31)(H,30,32)/t25-/m0/s1

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InChIKey

InChI 1.03ZXMNKHTXDORUCR-VWLOTQADSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(5S)-2'-amino-3-(5,6-dihydro-2H-pyran-3-yl)-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-7-yl]-5-chloropyridine-2-carboxamide
OpenEye OEToolkits 2.0.4~{N}-[(4~{S})-2-azanyl-3'-(3,6-dihydro-2~{H}-pyran-5-yl)spiro[5~{H}-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloranyl-pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5i3w:
Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene inhibitor 2

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