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- ChemComp-90M: N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 90M
NameName: N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide

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Chemical information

Composition
Formula: C12H12FN3OS / Number of atoms: 30 / Formula weight: 265.307 / Formal charge: 0
Others

5v8u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 90M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V8U
History
Create componentMar 24, 2017
Initial releaseJul 26, 2017
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 12.01n2c(c(c(c1ccc(cc1)F)n2)C)NC(=O)CS
CACTVS 3.385Cc1c([nH]nc1c2ccc(F)cc2)NC(=O)CS
OpenEye OEToolkits 2.0.6Cc1c(n[nH]c1NC(=O)CS)c2ccc(cc2)F

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SMILES CANONICAL

CACTVS 3.385Cc1c([nH]nc1c2ccc(F)cc2)NC(=O)CS
OpenEye OEToolkits 2.0.6Cc1c(n[nH]c1NC(=O)CS)c2ccc(cc2)F

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InChI

InChI 1.03InChI=1S/C12H12FN3OS/c1-7-11(8-2-4-9(13)5-3-8)15-16-12(7)14-10(17)6-18/h2-5,18H,6H2,1H3,(H2,14,15,16,17)

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InChIKey

InChI 1.03OEKXLMYSWGDSPL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide
OpenEye OEToolkits 2.0.6~{N}-[3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazol-5-yl]-2-sulfanyl-ethanamide

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PDB entries

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PDB-5v8u:
Small Molecule Inhibitor ABS-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain

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