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- ChemComp-2UX: (2S)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl}-1,1,1-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2UX
NameName: (2S)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl}-1,1,1-trifluoropropan-2-ol

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Chemical information

Composition
Formula: C20H17F3N2O3S / Number of atoms: 46 / Formula weight: 422.421 / Formal charge: 0
Others

4op2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2UX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OP2
History
Create componentFeb 13, 2014
Initial releaseJul 30, 2014
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01O=S(=O)(c1cnc(N)cc1)c3ccc(c2ccc(cc2)C(O)(C)C(F)(F)F)cc3
CACTVS 3.385C[C](O)(c1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385C[C@](O)(c1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
OpenEye OEToolkits 1.7.6C[C@](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C20H17F3N2O3S/c1-19(26,20(21,22)23)15-6-2-13(3-7-15)14-4-8-16(9-5-14)29(27,28)17-10-11-18(24)25-12-17/h2-12,26H,1H3,(H2,24,25)/t19-/m0/s1

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InChIKey

InChI 1.03XOWBHNIRCZERRH-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl}-1,1,1-trifluoropropan-2-ol
OpenEye OEToolkits 1.7.6(2S)-2-[4-[4-(6-azanylpyridin-3-yl)sulfonylphenyl]phenyl]-1,1,1-tris(fluoranyl)propan-2-ol

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PDB entries

Showing all 1 items

PDB-4op2:
GKRP bound to AMG-0471 and Sorbitol-6-Phosphate

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