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- ChemComp-2YA: 4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2YA
NameName: 4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidanyl-quinoline

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Chemical information

Composition
Formula: C19H15ClN4O2 / Number of atoms: 41 / Formula weight: 366.801 / Formal charge: 0
Others

4q33

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2YA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q33
History
Create componentApr 11, 2014
Modify chargeApr 11, 2014
Initial releaseJul 8, 2014
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 12.01[O-][n+]4c1c(cccc1)c(OC(c3nnn(c2ccc(Cl)cc2)c3)C)cc4
CACTVS 3.385C[CH](Oc1cc[n+]([O-])c2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6CC(c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4c3cccc4)[O-]

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SMILES CANONICAL

CACTVS 3.385C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6C[C@H](c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4c3cccc4)[O-]

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InChI

InChI 1.03InChI=1S/C19H15ClN4O2/c1-13(17-12-23(22-21-17)15-8-6-14(20)7-9-15)26-19-10-11-24(25)18-5-3-2-4-16(18)19/h2-13H,1H3/t13-/m1/s1

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InChIKey

InChI 1.03SVKHERCOWKMPQO-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinoline 1-oxide
OpenEye OEToolkits 1.7.64-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidanidyl-quinolin-1-ium

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PDB entries

Showing all 1 items

PDB-4q33:
Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and A110

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