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- ChemComp-8QX: 6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{S})-1-propan-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8QX
NameName: 6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{S})-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C23H26BrFN4O2 / Number of atoms: 57 / Formula weight: 489.381 / Formal charge: 0
Others

5y3w
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8QX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y3W
History
Create componentAug 28, 2017
Initial releaseAug 12, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

CACTVS 3.385CC(C)N1CCC[CH](C1)CN2C(=Nc3ccc(Oc4ccc(Br)cc4F)nc3C2=O)C
OpenEye OEToolkits 2.0.6CC1=Nc2ccc(nc2C(=O)N1CC3CCCN(C3)C(C)C)Oc4ccc(cc4F)Br

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SMILES CANONICAL

CACTVS 3.385CC(C)N1CCC[C@@H](C1)CN2C(=Nc3ccc(Oc4ccc(Br)cc4F)nc3C2=O)C
OpenEye OEToolkits 2.0.6CC1=Nc2ccc(nc2C(=O)N1C[C@H]3CCCN(C3)C(C)C)Oc4ccc(cc4F)Br

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InChI

InChI 1.03InChI=1S/C23H26BrFN4O2/c1-14(2)28-10-4-5-16(12-28)13-29-15(3)26-19-7-9-21(27-22(19)23(29)30)31-20-8-6-17(24)11-18(20)25/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3/t16-/m0/s1

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InChIKey

InChI 1.03LMBFVVBQYYWDKN-INIZCTEOSA-N

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Complex structure of Ghrelin receptor with Fab

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