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- ChemComp-3LL: (5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3LL
NameName: (5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine

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Chemical information

Composition
Formula: C25H19FN4O3 / Number of atoms: 52 / Formula weight: 442.442 / Formal charge: 0
Others

4rcd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3LL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RCD
History
Create componentSep 16, 2014
Initial releaseJan 21, 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(Oc3ncc(C#CC2(C)COC2)cc3C54N=C(OC4)N)cc6
CACTVS 3.385CC1(COC1)C#Cc2cnc3Oc4ccc(cc4[C]5(COC(=N5)N)c3c2)c6cccnc6F
OpenEye OEToolkits 1.7.6CC1(COC1)C#Cc2cc3c(nc2)Oc4ccc(cc4C35COC(=N5)N)c6cccnc6F

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SMILES CANONICAL

CACTVS 3.385CC1(COC1)C#Cc2cnc3Oc4ccc(cc4[C@@]5(COC(=N5)N)c3c2)c6cccnc6F
OpenEye OEToolkits 1.7.6CC1(COC1)C#Cc2cc3c(nc2)Oc4ccc(cc4[C@@]35COC(=N5)N)c6cccnc6F

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InChI

InChI 1.03InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1

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InChIKey

InChI 1.03GKKFBOARESVMBW-VWLOTQADSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine
OpenEye OEToolkits 1.7.6(4S)-7'-(2-fluoranylpyridin-3-yl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

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PDB entries

Showing all 1 items

PDB-4rcd:
Crystal structure of BACE1 in complex with a 2-aminooxazoline 4-azaxanthene inhibitor

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