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- ChemComp-FM9: 4-fluoro-N-methyl-N-{4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: FM9
NameName: 4-fluoro-N-methyl-N-{4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl}benzamide

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Chemical information

Composition
Formula: C18H18FN5OS / Number of atoms: 44 / Formula weight: 371.432 / Formal charge: 0
Others

4or2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FM9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OR2
History
Create componentFeb 12, 2014
Initial releaseMar 19, 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 12.01Fc1ccc(cc1)C(=O)N(c3nc(c2ncnc(NC(C)C)c2)cs3)C
CACTVS 3.385CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(F)cc3
OpenEye OEToolkits 1.7.6CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.385CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(F)cc3
OpenEye OEToolkits 1.7.6CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)

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InChIKey

InChI 1.03WIVGIKIKQHUFOD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-fluoro-N-methyl-N-{4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl}benzamide
OpenEye OEToolkits 1.7.64-fluoranyl-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide

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PDB entries

Showing all 1 items

PDB-4or2:
Human class C G protein-coupled metabotropic glutamate receptor 1 in complex with a negative allosteric modulator

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