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- ChemComp-GQC: 1-(5-bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]pipera... -

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Basic information

EntryDatabase: PDB chemical components / ID: GQC
NameName: 1-(5-bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium

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Chemical information

Composition
Formula: C22H29BrN3 / Number of atoms: 55 / Formula weight: 415.39 / Formal charge: 1
Others

7d2k

Type: non-polymer / PDB classification: HETAIN / Three letter code: GQC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D2K
History
Create componentSep 17, 2020
Initial releaseOct 6, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1cccc(c1)[CH]2CC[CH](CC2)[NH+]3CCN(CC3)c4cncc(Br)c4
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C2CCC(CC2)[NH+]3CCN(CC3)c4cc(cnc4)Br

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(c1)[C@@H]2CC[C@H](CC2)[NH+]3CCN(CC3)c4cncc(Br)c4
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C2CCC(CC2)[NH+]3CCN(CC3)c4cc(cnc4)Br

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InChI

InChI 1.03InChI=1S/C22H28BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-4,13-16,18,21H,5-12H2,1H3/p+1/t18-,21-

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InChIKey

InChI 1.03GPGOZHVXQXMXPF-XGAFWQRZSA-O

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PDB entries

Showing all 1 items

PDB-7d2k:
Crystal structure of rat TRPV6 in complex with (4- phenylcyclohexyl)piperazine inhibitor Br-cis-22a

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