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- ChemComp-7RS: N~2~-(3,4-difluorophenyl)-N-{2-methyl-5-[(piperazin-1-yl)methyl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7RS
NameName: N~2~-(3,4-difluorophenyl)-N-{2-methyl-5-[(piperazin-1-yl)methyl]phenyl}glycinamide
Synonyms: antagonist GW791343

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Chemical information

Composition
Formula: C20H24F2N4O / Number of atoms: 51 / Formula weight: 374.428 / Formal charge: 0
Others

5u1y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7RS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U1Y
History
Create componentDec 2, 2016
Modify synonymsDec 2, 2016
Initial releaseJan 4, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / GtoPharmacology / 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 12.01C3N(Cc1cc(c(C)cc1)NC(=O)CNc2ccc(c(c2)F)F)CCNC3
CACTVS 3.385Cc1ccc(CN2CCNCC2)cc1NC(=O)CNc3ccc(F)c(F)c3
OpenEye OEToolkits 2.0.6Cc1ccc(cc1NC(=O)CNc2ccc(c(c2)F)F)CN3CCNCC3

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(CN2CCNCC2)cc1NC(=O)CNc3ccc(F)c(F)c3
OpenEye OEToolkits 2.0.6Cc1ccc(cc1NC(=O)CNc2ccc(c(c2)F)F)CN3CCNCC3

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InChI

InChI 1.03InChI=1S/C20H24F2N4O/c1-14-2-3-15(13-26-8-6-23-7-9-26)10-19(14)25-20(27)12-24-16-4-5-17(21)18(22)11-16/h2-5,10-11,23-24H,6-9,12-13H2,1H3,(H,25,27)

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InChIKey

InChI 1.03GRUWKTIRBBPZSD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-(3,4-difluorophenyl)-N-{2-methyl-5-[(piperazin-1-yl)methyl]phenyl}glycinamide
OpenEye OEToolkits 2.0.62-[[3,4-bis(fluoranyl)phenyl]amino]-~{N}-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5u1y:
Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist GW791343

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