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- ChemComp-LZE: 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyraz... -

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Basic information

EntryDatabase: PDB chemical components / ID: LZE
NameName: 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide

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Chemical information

Composition
Formula: C16H17Cl2N5O2 / Number of atoms: 42 / Formula weight: 382.244 / Formal charge: 0
Others

2vu3

Type: non-polymer / Three letter code: LZE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VU3
History
Create componentMay 20, 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 10.04O=C(NC1CCNCC1)c3nncc3NC(=O)c2c(Cl)cccc2Cl
CACTVS 3.341Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3)Cl

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InChI

InChI 1.03InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)

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InChIKey

InChI 1.03OVPNQJVDAFNBDN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 1.5.04-[(2,6-dichlorophenyl)carbonylamino]-N-piperidin-4-yl-1H-pyrazole-3-carboxamide

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PDB entries

Showing all 2 items

PDB-2vu3:
Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.

PDB-7aga:
Structure of SARS-CoV-2 Main Protease bound to AT7519

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