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- ChemComp-FR6: 1-{(1R,2S)-2-HYDROXY-1-[2-(1-NAPHTHYL)ETHYL]PROPYL}-1H-IMIDAZOLE-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FR6
NameName: 1-{(1R,2S)-2-hydroxy-1-[2-(1-naphthyl)ethyl]propyl}-1H-imidazole-4-carboxamide
Synonyms: FR233623

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Chemical information

Composition
Formula: C19H21N3O2 / Number of atoms: 45 / Formula weight: 323.389 / Formal charge: 0
Others

2e1w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FR6 / Model coordinates PDB-ID: 1V78,2E1W
History
Create componentDec 16, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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 10.04O=C(c1ncn(c1)C(C(O)C)CCc3c2ccccc2ccc3)N
CACTVS 3.341C[CH](O)[CH](CCc1cccc2ccccc12)n3cnc(c3)C(N)=O
OpenEye OEToolkits 1.5.0CC(C(CCc1cccc2c1cccc2)n3cc(nc3)C(=O)N)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](O)[C@@H](CCc1cccc2ccccc12)n3cnc(c3)C(N)=O
OpenEye OEToolkits 1.5.0C[C@@H]([C@@H](CCc1cccc2c1cccc2)n3cc(nc3)C(=O)N)O

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InChI

InChI 1.03InChI=1S/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/t13-,18+/m0/s1

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InChIKey

InChI 1.03OODDZQQDDOVCFD-SCLBCKFNSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(1R,2S)-2-hydroxy-1-(2-naphthalen-1-ylethyl)propyl]-1H-imidazole-4-carboxamide
OpenEye OEToolkits 1.5.01-[(3R,4S)-4-hydroxy-1-naphthalen-1-yl-pentan-3-yl]imidazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-2e1w:
Crystal structure of adenosine deaminase complexed with potent inhibitors

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