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- ChemComp-4TW: N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4TW
NameName: N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide

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Chemical information

Composition
Formula: C18H16FN3O3S2 / Number of atoms: 43 / Formula weight: 405.466 / Formal charge: 0
Others

5bml

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4TW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BML
History
Create componentMay 26, 2015
Initial releaseJun 10, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 12.01CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2cc(cs2)c3cc(ncc3)F
CACTVS 3.385C[S](=O)(=O)Nc1cccc(CC(=O)Nc2scc(c2)c3ccnc(F)c3)c1
OpenEye OEToolkits 1.9.2CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2cc(cs2)c3ccnc(c3)F

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)Nc1cccc(CC(=O)Nc2scc(c2)c3ccnc(F)c3)c1
OpenEye OEToolkits 1.9.2CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2cc(cs2)c3ccnc(c3)F

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InChI

InChI 1.03InChI=1S/C18H16FN3O3S2/c1-27(24,25)22-15-4-2-3-12(7-15)8-17(23)21-18-10-14(11-26-18)13-5-6-20-16(19)9-13/h2-7,9-11,22H,8H2,1H3,(H,21,23)

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InChIKey

InChI 1.03IVWXFGRLNHCKNV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide
OpenEye OEToolkits 1.9.2N-[4-(2-fluoranylpyridin-4-yl)thiophen-2-yl]-2-[3-(methylsulfonylamino)phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5bml:
ROCK 1 bound to a pyridine thiazole inhibitor

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