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- ChemComp-KX7: Icilin -

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Basic information

EntryDatabase: PDB chemical components / ID: KX7
NameName: Icilin
Synonyms: 3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one

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Chemical information

Composition
Formula: C16H13N3O4 / Number of atoms: 36 / Formula weight: 311.292 / Formal charge: 0
Others

6nr3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KX7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NR3
History
Create componentJan 23, 2019
Modify formulaJan 29, 2019
Modify synonymsFeb 11, 2019
Initial releaseFeb 20, 2019
Modify synonymsMar 13, 2021
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 12.01C1C=C(NC(N1c2ccccc2O)=O)c3cc(ccc3)[N+]([O-])=O
CACTVS 3.385Oc1ccccc1N2CC=C(NC2=O)c3cccc(c3)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)N2CC=C(NC2=O)c3cccc(c3)[N+](=O)[O-])O

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SMILES CANONICAL

CACTVS 3.385Oc1ccccc1N2CC=C(NC2=O)c3cccc(c3)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)N2CC=C(NC2=O)c3cccc(c3)[N+](=O)[O-])O

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InChI

InChI 1.03InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)

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InChIKey

InChI 1.03RCEFMOGVOYEGJN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(2-hydroxyphenyl)-6-(3-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one
OpenEye OEToolkits 2.0.73-(2-hydroxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one

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PDB entries

Showing all 5 items

PDB-6nr3:
Cryo-EM structure of the TRPM8 ion channel in complex with high occupancy icilin, PI(4,5)P2, and calcium

PDB-7wrc:
Mouse TRPM8 in LMNG in the presence of calcium, icilin and PI(4,5)P2

PDB-7wrd:
Mouse TRPM8 in LMNG in the presence of calcium and icilin

PDB-7wre:
Mouse TRPM8 in lipid nanodiscs in the presence of calcium and icilin

PDB-7wrf:
Mouse TRPM8 in lipid nanodiscs in the presence of calcium, icilin and PI(4,5)P2

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