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- ChemComp-BFU: 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHE... -

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Basic information

EntryDatabase: PDB chemical components / ID: BFU
NameName: 1-(5-bromo-pyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propionyl-phenyl)-cyclopropyl]-urea
Synonyms: MSC204

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Chemical information

Composition
Formula: C18H17BrFN3O3 / Number of atoms: 43 / Formula weight: 422.248 / Formal charge: 0
Others

1eet

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BFU / Model coordinates PDB-ID: 1EET
History
Create componentFeb 10, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / 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(Nc1ncc(Br)cc1)NC3CC3c2c(F)ccc(C(=O)CC)c2O
CACTVS 3.341CCC(=O)c1ccc(F)c([CH]2C[CH]2NC(=O)Nc3ccc(Br)cn3)c1O
OpenEye OEToolkits 1.5.0CCC(=O)c1ccc(c(c1O)C2CC2NC(=O)Nc3ccc(cn3)Br)F

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SMILES CANONICAL

CACTVS 3.341CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc3ccc(Br)cn3)c1O
OpenEye OEToolkits 1.5.0CCC(=O)c1ccc(c(c1O)[C@@H]2C[C@@H]2NC(=O)Nc3ccc(cn3)Br)F

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InChI

InChI 1.03InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1

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InChIKey

InChI 1.03VRAJWAGCJIXJHQ-YPMHNXCESA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea
OpenEye OEToolkits 1.5.01-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoyl-phenyl)cyclopropyl]urea

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PDB entries

Showing all 1 items

PDB-1eet:
HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH THE INHIBITOR MSC204

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