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- ChemComp-KYF: (1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluorophenyl)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: KYF
NameName: (1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate

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Chemical information

Composition
Formula: C20H24FN3O2S / Number of atoms: 51 / Formula weight: 389.487 / Formal charge: 0
Others

7u1m

Type: non-polymer / PDB classification: HETAIN / Three letter code: KYF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U1M
History
Create componentFeb 22, 2022
Initial releaseDec 14, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / DrugBank / PubChem / SureChEMBL / 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 12.01O=C(OC1CN2CCC1CC2)NC(C)(C)c1csc(n1)c1ccc(F)cc1
CACTVS 3.385CC(C)(NC(=O)O[CH]1CN2CCC1CC2)c3csc(n3)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CC(C)(c1csc(n1)c2ccc(cc2)F)NC(=O)OC3CN4CCC3CC4

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SMILES CANONICAL

CACTVS 3.385CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c3csc(n3)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CC(C)(c1csc(n1)c2ccc(cc2)F)NC(=O)O[C@@H]3CN4CCC3CC4

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InChI

InChI 1.03InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1

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InChIKey

InChI 1.03YFHRCLAKZBDRHN-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate
OpenEye OEToolkits 2.0.7[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl] ~{N}-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate

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PDB entries

Showing all 2 items

PDB-26qi:
Cryo-EM structure of human UGCG bound to Ibiglustat

PDB-7u1m:
Crystal structure of NTMT1 in complex with compound YD206

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