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- ChemComp-ZI1: 3-[(1R)-1-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZI1
NameName: 3-[(1R)-1-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-bis(fluoranyl)benzamide

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Chemical information

Composition
Formula: C19H12BrF5N2O3 / Number of atoms: 42 / Formula weight: 491.206 / Formal charge: 0
Others

6kvp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZI1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KVP
History
Create componentSep 10, 2019
Initial releaseJan 15, 2020
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

CACTVS 3.385C[CH](Oc1ccc(F)c(C(N)=O)c1F)c2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(c1nc(c(o1)Br)c2ccc(cc2)C(F)(F)F)Oc3ccc(c(c3F)C(=O)N)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H](Oc1ccc(F)c(C(N)=O)c1F)c2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@H](c1nc(c(o1)Br)c2ccc(cc2)C(F)(F)F)Oc3ccc(c(c3F)C(=O)N)F

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InChI

InChI 1.03InChI=1S/C19H12BrF5N2O3/c1-8(29-12-7-6-11(21)13(14(12)22)17(26)28)18-27-15(16(20)30-18)9-2-4-10(5-3-9)19(23,24)25/h2-8H,1H3,(H2,26,28)/t8-/m1/s1

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InChIKey

InChI 1.03VMZXYVWYPGADSK-MRVPVSSYSA-N

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PDB entries

Showing all 1 items

PDB-6kvp:
S. aureus FtsZ in complex with 3-(1-(5-bromo-4-(4-(trifluoromethyl)phenyl)oxazol-2-yl)ethoxy)-2,6-difluorobenzamide (compound 2)

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