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- ChemComp-BR1: (1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: BR1
NameName: (1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol
Synonyms: 1-(5-(5-(bromomethyl)pyridin-2-yl)-7-phenylheptan-1-one, bound form

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Chemical information

Composition
Formula: C22H25BrN2O2 / Number of atoms: 52 / Formula weight: 429.35 / Formal charge: 0
Others

4j5p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BR1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J5P
History
Create componentFeb 14, 2013
Initial releaseMay 1, 2013
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01BrCc1ccc(nc1)c2oc(nc2)C(O)CCCCCCc3ccccc3
CACTVS 3.370O[CH](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccc(cn3)CBr)O

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SMILES CANONICAL

CACTVS 3.370O[C@@H](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCCCCC[C@@H](c2ncc(o2)c3ccc(cn3)CBr)O

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InChI

InChI 1.03InChI=1S/C22H25BrN2O2/c23-14-18-12-13-19(24-15-18)21-16-25-22(27-21)20(26)11-7-2-1-4-8-17-9-5-3-6-10-17/h3,5-6,9-10,12-13,15-16,20,26H,1-2,4,7-8,11,14H2/t20-/m0/s1

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InChIKey

InChI 1.03LMYCIAKTMGFSLZ-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol
OpenEye OEToolkits 1.7.6(1S)-1-[5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl]-7-phenyl-heptan-1-ol

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PDB entries

Showing all 1 items

PDB-4j5p:
Crystal Structure of a Covalently Bound alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to a Humanized Variant of Fatty Acid Amide Hydrolase

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