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- ChemComp-FR3: 1-((1R)-1-(HYDROXYMETHYL)-3-(1-NAPHTHYL)PROPYL)-1H-IMIDAZOLE-4-CA... -

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Basic information

EntryDatabase: PDB chemical components / ID: FR3
NameName: 1-((1R)-1-(hydroxymethyl)-3-(1-naphthyl)propyl)-1H-imidazole-4-carboxamide
Synonyms: FR230513

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Chemical information

Composition
Formula: C18H19N3O2 / Number of atoms: 42 / Formula weight: 309.362 / Formal charge: 0
Others

1ndy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FR3 / Model coordinates PDB-ID: 1NDY
History
Create componentDec 13, 2002
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(c1ncn(c1)C(CO)CCc3c2ccccc2ccc3)N
CACTVS 3.341NC(=O)c1cn(cn1)[CH](CO)CCc2cccc3ccccc23
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CCC(CO)n3cc(nc3)C(=O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)c1cn(cn1)[C@@H](CO)CCc2cccc3ccccc23
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CC[C@H](CO)n3cc(nc3)C(=O)N

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InChI

InChI 1.03InChI=1S/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)/t15-/m1/s1

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InChIKey

InChI 1.03URGFTPMACWKJKU-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(1R)-1-(hydroxymethyl)-3-naphthalen-1-ylpropyl]-1H-imidazole-4-carboxamide
OpenEye OEToolkits 1.5.01-[(2R)-1-hydroxy-4-naphthalen-1-yl-butan-2-yl]imidazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-1ndy:
Crystal Structure of Adenosine Deaminase Complexed with FR230513

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