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- ChemComp-GD0: 1-[2-(ethoxymethyl)-4-iodanyl-5-phenyl-imidazol-1-yl]-2-methyl-pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: GD0
NameName: 1-[2-(ethoxymethyl)-4-iodanyl-5-phenyl-imidazol-1-yl]-2-methyl-propan-2-ol

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Chemical information

Composition
Formula: C16H21IN2O2 / Number of atoms: 42 / Formula weight: 400.255 / Formal charge: 0
Others

7crf

Type: non-polymer / PDB classification: HETAIN / Three letter code: GD0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CRF
History
Create componentAug 19, 2020
Initial releaseJun 23, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCOCc1nc(I)c(n1CC(C)(C)O)c2ccccc2
OpenEye OEToolkits 2.0.7CCOCc1nc(c(n1CC(C)(C)O)c2ccccc2)I

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SMILES CANONICAL

CACTVS 3.385CCOCc1nc(I)c(n1CC(C)(C)O)c2ccccc2
OpenEye OEToolkits 2.0.7CCOCc1nc(c(n1CC(C)(C)O)c2ccccc2)I

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InChI

InChI 1.03InChI=1S/C16H21IN2O2/c1-4-21-10-13-18-15(17)14(12-8-6-5-7-9-12)19(13)11-16(2,3)20/h5-9,20H,4,10-11H2,1-3H3

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InChIKey

InChI 1.03XCYMSVIYUJTAPJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7crf:
Crystal structure of human TLR8 in complex with CU-CPD107

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