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- ChemComp-557: N-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 557
NameName: N-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide
Synonyms: (R)-N-(2-(4-(4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)propyl)propane-2-sulfonamide

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Chemical information

Composition
Formula: C17H22F3N3O3S / Number of atoms: 49 / Formula weight: 405.435 / Formal charge: 0
Others

3pmv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 557 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PMV
History
Create componentNov 23, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01O=S(=O)(NCC(c1ccc(cc1)n2nc(c(c2)CO)C(F)(F)F)C)C(C)C
CACTVS 3.370CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)n2cc(CO)c(n2)C(F)(F)F
OpenEye OEToolkits 1.7.0CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)n2cc(c(n2)C(F)(F)F)CO

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SMILES CANONICAL

CACTVS 3.370CC(C)[S](=O)(=O)NC[C@@H](C)c1ccc(cc1)n2cc(CO)c(n2)C(F)(F)F
OpenEye OEToolkits 1.7.0C[C@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)n2cc(c(n2)C(F)(F)F)CO

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InChI

InChI 1.03InChI=1S/C17H22F3N3O3S/c1-11(2)27(25,26)21-8-12(3)13-4-6-15(7-5-13)23-9-14(10-24)16(22-23)17(18,19)20/h4-7,9,11-12,21,24H,8,10H2,1-3H3/t12-/m1/s1

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InChIKey

InChI 1.03JXMBLTBPIRRCAZ-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide
OpenEye OEToolkits 1.7.0N-[(2S)-2-[4-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]propane-2-sulfonamide

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PDB entries

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PDB-3pmv:
Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator

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