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- ChemComp-WDU: 4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: WDU
NameName: 4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide

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Chemical information

Composition
Formula: C11H8Cl2N4O3 / Number of atoms: 28 / Formula weight: 315.112 / Formal charge: 0
Others

4wdu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WDU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WDU
History
Create componentSep 22, 2014
Initial releaseApr 15, 2015
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / PubChem / 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 12.01Clc2c([N+]([O-])=O)nnc2C(=O)NCc1ccc(Cl)cc1
CACTVS 3.385[O-][N+](=O)c1[nH]nc(C(=O)NCc2ccc(Cl)cc2)c1Cl
OpenEye OEToolkits 1.9.2c1cc(ccc1CNC(=O)c2c(c([nH]n2)[N+](=O)[O-])Cl)Cl

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1[nH]nc(C(=O)NCc2ccc(Cl)cc2)c1Cl
OpenEye OEToolkits 1.9.2c1cc(ccc1CNC(=O)c2c(c([nH]n2)[N+](=O)[O-])Cl)Cl

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InChI

InChI 1.03InChI=1S/C11H8Cl2N4O3/c12-7-3-1-6(2-4-7)5-14-11(18)9-8(13)10(16-15-9)17(19)20/h1-4H,5H2,(H,14,18)(H,15,16)

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InChIKey

InChI 1.03APWLSOMMVQHYQM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 1.9.24-chloranyl-N-[(4-chlorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4wdu:
17beta-HSD5 in complex with 4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide

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