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- ChemComp-6QP: 2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6QP
NameName: 2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide

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Chemical information

Composition
Formula: C22H17ClF2N2O5S / Number of atoms: 50 / Formula weight: 494.896 / Formal charge: 0
Others

5k6e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6QP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K6E
History
Create componentMay 25, 2016
Other modificationJun 2, 2016
Initial releaseMay 31, 2017
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385OC[CH]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1)[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)Cl)C(=O)Nc2ccc3c(c2)N(CC(O3)CO)S(=O)(=O)c4ccc(cc4)F)F

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1)[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)Cl)C(=O)Nc2ccc3c(c2)N(C[C@@H](O3)CO)S(=O)(=O)c4ccc(cc4)F)F

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InChI

InChI 1.03InChI=1S/C22H17ClF2N2O5S/c23-17-2-1-3-18(25)21(17)22(29)26-14-6-9-20-19(10-14)27(11-15(12-28)32-20)33(30,31)16-7-4-13(24)5-8-16/h1-10,15,28H,11-12H2,(H,26,29)/t15-/m1/s1

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InChIKey

InChI 1.03SLEGUDDXVCZXRA-OAHLLOKOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide

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PDB entries

Showing all 1 items

PDB-5k6e:
Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with SBI0654919

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