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- ChemComp-OTF: (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OTF
NameName: (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide

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Chemical information

Composition
Formula: C20H15F2N3O2 / Number of atoms: 42 / Formula weight: 367.349 / Formal charge: 0
Others

5a2s

Type: non-polymer / PDB classification: HETAIN / Three letter code: OTF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A2S
History
Create componentMay 22, 2015
Other modificationMay 27, 2015
Initial releaseFeb 10, 2016
External linksUniChem / ChemSpider / BindingDB / 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

CACTVS 3.385ONC(=O)[C]1(F)[CH]([CH]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2C(C2(C(=O)NO)F)c3ccc(cc3)c4ncc(cn4)F

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SMILES CANONICAL

CACTVS 3.385ONC(=O)[C@]1(F)[C@@H]([C@H]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@@H]2[C@H]([C@@]2(C(=O)NO)F)c3ccc(cc3)c4ncc(cn4)F

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InChI

InChI 1.03InChI=1S/C20H15F2N3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1

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InChIKey

InChI 1.03MREATSZIGJDNKB-HLIPFELVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-5a2s:
Potent, selective and CNS-penetrant tetrasubstituted cyclopropane class IIa histone deacetylase (HDAC) inhibitors

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