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- ChemComp-7RV: N-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phenylsulfanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7RV
NameName: N-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phenylsulfanyl)pyridine-3-carboxamide
Synonyms: antagonist JNJ47965567

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Chemical information

Composition
Formula: C28H32N4O2S / Number of atoms: 67 / Formula weight: 488.644 / Formal charge: 0
Others

5u1x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7RV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U1X
History
Create componentDec 2, 2016
Initial releaseJan 4, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / GtoPharmacology / PubChem / PubChem_TPharma / 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 12.01C1COCCC1(CNC(=O)c2cccnc2Sc3ccccc3)N4CCN(CC4)c5ccccc5
CACTVS 3.385O=C(NCC1(CCOCC1)N2CCN(CC2)c3ccccc3)c4cccnc4Sc5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2CCN(CC2)C3(CCOCC3)CNC(=O)c4cccnc4Sc5ccccc5

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SMILES CANONICAL

CACTVS 3.385O=C(NCC1(CCOCC1)N2CCN(CC2)c3ccccc3)c4cccnc4Sc5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2CCN(CC2)C3(CCOCC3)CNC(=O)c4cccnc4Sc5ccccc5

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InChI

InChI 1.03InChI=1S/C28H32N4O2S/c33-26(25-12-7-15-29-27(25)35-24-10-5-2-6-11-24)30-22-28(13-20-34-21-14-28)32-18-16-31(17-19-32)23-8-3-1-4-9-23/h1-12,15H,13-14,16-22H2,(H,30,33)

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InChIKey

InChI 1.03XREFXUCWSYMIOG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phenylsulfanyl)pyridine-3-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanyl-pyridine-3-carboxamide

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PDB entries

Showing all 2 items

PDB-5u1x:
Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist JNJ47965567

PDB-8trb:
Cryo-EM structure of the rat P2X7 receptor in complex with the allosteric antagonist JNJ47965567

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