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- ChemComp-FRC: 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-1H-IMIDAZO... -

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Basic information

EntryDatabase: PDB chemical components / ID: FRC
NameName: 1-{(1R,2S)-2-hydroxy-1-[2-(2-naphthyloxy)ethyl]propyl}-1H-imidazone-4-carboxamide
Synonyms: FR247581

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Chemical information

Composition
Formula: C19H21N3O3 / Number of atoms: 46 / Formula weight: 339.388 / Formal charge: 0
Others

1v7a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FRC / Model coordinates PDB-ID: 1V7A
History
Create componentDec 16, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 10.04O=C(c1ncn(c1)C(C(O)C)CCOc3cc2ccccc2cc3)N
CACTVS 3.341C[CH](O)[CH](CCOc1ccc2ccccc2c1)n3cnc(c3)C(N)=O
OpenEye OEToolkits 1.5.0CC(C(CCOc1ccc2ccccc2c1)n3cc(nc3)C(=O)N)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](O)[C@@H](CCOc1ccc2ccccc2c1)n3cnc(c3)C(N)=O
OpenEye OEToolkits 1.5.0C[C@@H]([C@@H](CCOc1ccc2ccccc2c1)n3cc(nc3)C(=O)N)O

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InChI

InChI 1.03InChI=1S/C19H21N3O3/c1-13(23)18(22-11-17(19(20)24)21-12-22)8-9-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13,18,23H,8-9H2,1H3,(H2,20,24)/t13-,18+/m0/s1

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InChIKey

InChI 1.03UYAJDVNLQJVRHD-SCLBCKFNSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(4-carbamoyl-1H-imidazol-1-yl)-1,3,4-trideoxy-5-O-naphthalen-2-yl-D-erythro-pentitol
OpenEye OEToolkits 1.5.01-[(3R,4S)-4-hydroxy-1-naphthalen-2-yloxy-pentan-3-yl]imidazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-1v7a:
Crystal structures of adenosine deaminase complexed with potent inhibitors

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