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- ChemComp-FXA: N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H... -

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Basic information

EntryDatabase: PDB chemical components / ID: FXA
NameName: N-(2-(((5-chloro-2-pyridinyl)amino)sulfonyl)phenyl)-4-(2-oxo-1(2H)-pyridinyl)benzamide
Synonyms: N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxopyridin-1(2H)-yl)benzamide

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Chemical information

Composition
Formula: C23H17ClN4O4S / Number of atoms: 50 / Formula weight: 480.923 / Formal charge: 0
Others

3cen

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FXA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CEN
History
Create componentMar 6, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04Clc1ccc(nc1)NS(=O)(=O)c2ccccc2NC(=O)c3ccc(cc3)N4C=CC=CC4=O
CACTVS 3.341Clc1ccc(N[S](=O)(=O)c2ccccc2NC(=O)c3ccc(cc3)N4C=CC=CC4=O)nc1
OpenEye OEToolkits 1.5.0c1ccc(c(c1)NC(=O)c2ccc(cc2)N3C=CC=CC3=O)S(=O)(=O)Nc4ccc(cn4)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1ccc(N[S](=O)(=O)c2ccccc2NC(=O)c3ccc(cc3)N4C=CC=CC4=O)nc1
OpenEye OEToolkits 1.5.0c1ccc(c(c1)NC(=O)c2ccc(cc2)N3C=CC=CC3=O)S(=O)(=O)Nc4ccc(cn4)Cl

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InChI

InChI 1.03InChI=1S/C23H17ClN4O4S/c24-17-10-13-21(25-15-17)27-33(31,32)20-6-2-1-5-19(20)26-23(30)16-8-11-18(12-9-16)28-14-4-3-7-22(28)29/h1-15H,(H,25,27)(H,26,30)

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InChIKey

InChI 1.03MIJGLXFQYBTIFY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxopyridin-1(2H)-yl)benzamide
OpenEye OEToolkits 1.5.0N-[2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl]-4-(2-oxopyridin-1-yl)benzamide

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PDB entries

Showing all 1 items

PDB-3cen:
Factor XA in complex with the inhibitor N-(2-(((5-chloro-2-pyridinyl) amino)sulfonyl)phenyl)-4-(2-oxo-1(2H)-pyridinyl)benzamide

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