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- ChemComp-96D: N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)benzene-1-s... -

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Basic information

EntryDatabase: PDB chemical components / ID: 96D
NameName: N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)benzene-1-sulfonamide

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Chemical information

Composition
Formula: C13H9F2N5O4S / Number of atoms: 34 / Formula weight: 369.303 / Formal charge: 0
Others

5q0a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 96D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Q0A
History
Create componentApr 3, 2017
Initial releaseJan 9, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01N(C(Nc1cnc(C#N)cn1)=O)S(c2cc(ccc2)OC(F)F)(=O)=O
CACTVS 3.385FC(F)Oc1cccc(c1)[S](=O)(=O)NC(=O)Nc2cnc(cn2)C#N
OpenEye OEToolkits 2.0.6c1cc(cc(c1)S(=O)(=O)NC(=O)Nc2cnc(cn2)C#N)OC(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)Oc1cccc(c1)[S](=O)(=O)NC(=O)Nc2cnc(cn2)C#N
OpenEye OEToolkits 2.0.6c1cc(cc(c1)S(=O)(=O)NC(=O)Nc2cnc(cn2)C#N)OC(F)F

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InChI

InChI 1.03InChI=1S/C13H9F2N5O4S/c14-12(15)24-9-2-1-3-10(4-9)25(22,23)20-13(21)19-11-7-17-8(5-16)6-18-11/h1-4,6-7,12H,(H2,18,19,20,21)

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InChIKey

InChI 1.03OWMYCUOZBLTFPG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.61-[3-[bis(fluoranyl)methoxy]phenyl]sulfonyl-3-(5-cyanopyrazin-2-yl)urea

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PDB entries

Showing all 1 items

PDB-5q0a:
Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-cyanopyrazin-2-yl)-3-[3-(difluoromethoxy)phenyl]sulfonylurea

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