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- ChemComp-T1E: 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine -

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Basic information

EntryDatabase: PDB chemical components / ID: T1E
NameName: 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine

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Chemical information

Composition
Formula: C16H26N4O2 / Number of atoms: 48 / Formula weight: 306.403 / Formal charge: 0
Others

7b7g

Type: non-polymer / PDB classification: HETAIN / Three letter code: T1E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B7G
History
Create componentDec 10, 2020
Initial releaseOct 20, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CNC(NC1CCN(CC1)c2cc(OC)cc(OC)c2)=NC
OpenEye OEToolkits 2.0.7CNC(=NC)NC1CCN(CC1)c2cc(cc(c2)OC)OC

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SMILES CANONICAL

CACTVS 3.385CNC(NC1CCN(CC1)c2cc(OC)cc(OC)c2)=NC
OpenEye OEToolkits 2.0.7CN/C(=N/C)/NC1CCN(CC1)c2cc(cc(c2)OC)OC

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InChI

InChI 1.03InChI=1S/C16H26N4O2/c1-17-16(18-2)19-12-5-7-20(8-6-12)13-9-14(21-3)11-15(10-13)22-4/h9-12H,5-8H2,1-4H3,(H2,17,18,19)

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InChIKey

InChI 1.03NEBYSUCGTBALOK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7b7g:
BAZ2A bromodomain in complex with compounds MS04 and B11

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