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- ChemComp-IC3: [2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl)phenyl](h... -

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Basic information

EntryDatabase: PDB chemical components / ID: IC3
NameName: [2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl)phenyl](hydroxy)oxoammonium

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Chemical information

Composition
Formula: C11H7F3N5O2 / Number of atoms: 28 / Formula weight: 298.201 / Formal charge: 1
Others

2w5u

Type: non-polymer / Three letter code: IC3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W5U
History
Create componentDec 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04FC(F)(F)c2cc(c(n1ncc(C#N)c1N)cc2)[N+](=O)O
CACTVS 3.352Nc1n(ncc1C#N)c2ccc(cc2[N+](O)=O)C(F)(F)F
OpenEye OEToolkits 1.6.1c1cc(c(cc1C(F)(F)F)[N+](=O)O)n2c(c(cn2)C#N)N

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SMILES CANONICAL

CACTVS 3.352Nc1n(ncc1C#N)c2ccc(cc2[N+](O)=O)C(F)(F)F
OpenEye OEToolkits 1.6.1c1cc(c(cc1C(F)(F)F)[N+](=O)O)n2c(c(cn2)C#N)N

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InChI

InChI 1.03InChI=1S/C11H7F3N5O2/c12-11(13,14)7-1-2-8(9(3-7)19(20)21)18-10(16)6(4-15)5-17-18/h1-3,5H,16H2,(H,20,21)/q+1

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InChIKey

InChI 1.03XSUKDZBLRKXERL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl)phenyl](hydroxy)oxoammonium
OpenEye OEToolkits 1.6.1[2-(5-amino-4-cyano-pyrazol-1-yl)-5-(trifluoromethyl)phenyl]-hydroxy-oxo-azanium

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PDB entries

Showing all 1 items

PDB-2w5u:
Flavodoxin from Helicobacter pylori in complex with the C3 inhibitor

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