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- ChemComp-JK8: (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JK8
NameName: (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine

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Chemical information

Composition
Formula: C21H17ClN2O2 / Number of atoms: 43 / Formula weight: 364.825 / Formal charge: 0
Others

6qx1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JK8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QX1
History
Create componentMar 6, 2019
Initial releaseApr 17, 2019
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

CACTVS 3.385NC[CH](Oc1noc2ccc(cc12)c3ccccc3Cl)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CN)Oc2c3cc(ccc3on2)c4ccccc4Cl

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SMILES CANONICAL

CACTVS 3.385NC[C@H](Oc1noc2ccc(cc12)c3ccccc3Cl)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H](CN)Oc2c3cc(ccc3on2)c4ccccc4Cl

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InChI

InChI 1.03InChI=1S/C21H17ClN2O2/c22-18-9-5-4-8-16(18)15-10-11-19-17(12-15)21(24-26-19)25-20(13-23)14-6-2-1-3-7-14/h1-12,20H,13,23H2/t20-/m0/s1

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InChIKey

InChI 1.03HHSLFPVGKCXEOG-FQEVSTJZSA-N

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PDB entries

Showing all 2 items

PDB-6qx1:
2.7A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA.

PDB-6qx2:
3.4A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA

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