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- ChemComp-VC3: 3-(4-nitrophenyl)-1H-pyrazole -

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Basic information

EntryDatabase: PDB chemical components / ID: VC3
NameName: 3-(4-nitrophenyl)-1H-pyrazole

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Chemical information

Composition
Formula: C9H7N3O2 / Number of atoms: 21 / Formula weight: 189.171 / Formal charge: 0
Others

2vcz

Type: non-polymer / PDB classification: HETAIN / Three letter code: VC3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VCZ
History
Create componentSep 28, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / CompTox / DrugBank / PubChem / PubChem_TPharma / 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 10.04[O-][N+](=O)c2ccc(c1nncc1)cc2
CACTVS 3.341[O-][N+](=O)c1ccc(cc1)c2cc[nH]n2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cc[nH]n2)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341[O-][N+](=O)c1ccc(cc1)c2cc[nH]n2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cc[nH]n2)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)

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InChIKey

InChI 1.03IPIYADCDDIUVPS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(4-nitrophenyl)-1H-pyrazole
OpenEye OEToolkits 1.5.03-(4-nitrophenyl)-1H-pyrazole

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PDB entries

Showing all 1 items

PDB-2vcz:
Complex structure of prostaglandin D2 synthase at 1.95A.

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