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- ChemComp-2TT: 2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 2TT
NameName: 2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide

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Chemical information

Composition
Formula: C16H14ClN3O2 / Number of atoms: 36 / Formula weight: 315.754 / Formal charge: 0
Others

4oli

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2TT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OLI
History
Create componentJan 30, 2014
Initial releaseMay 28, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(Nc1nccc(c1)NC(=O)c2ccccc2Cl)C3CC3
CACTVS 3.385Clc1ccccc1C(=O)Nc2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccccc1C(=O)Nc2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl

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InChI

InChI 1.03InChI=1S/C16H14ClN3O2/c17-13-4-2-1-3-12(13)16(22)19-11-7-8-18-14(9-11)20-15(21)10-5-6-10/h1-4,7-10H,5-6H2,(H2,18,19,20,21,22)

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InChIKey

InChI 1.03BZYFIAMMQPKLOE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
OpenEye OEToolkits 1.7.62-chloranyl-N-[2-(cyclopropylcarbonylamino)pyridin-4-yl]benzamide

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PDB entries

Showing all 1 items

PDB-4oli:
The pseudokinase/kinase protein from JAK-family member TYK2

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