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- ChemComp-LQ7: N-(3-aminopropyl)-2-[(3-methylphenyl)methoxy]-N-[(thiophen-2-yl)m... -

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Basic information

EntryDatabase: PDB chemical components / ID: LQ7
NameName: N-(3-aminopropyl)-2-[(3-methylphenyl)methoxy]-N-[(thiophen-2-yl)methyl]benzamide

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Chemical information

Composition
Formula: C23H26N2O2S / Number of atoms: 54 / Formula weight: 394.53 / Formal charge: 0
Others

6o6r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LQ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O6R
History
Create componentMar 8, 2019
Initial releaseSep 18, 2019
External linksUniChem / ChemSpider / BindingDB / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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 12.01C(=O)(c1c(cccc1)OCc2cc(C)ccc2)N(Cc3cccs3)CCCN
CACTVS 3.385Cc1cccc(COc2ccccc2C(=O)N(CCCN)Cc3sccc3)c1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)COc2ccccc2C(=O)N(CCCN)Cc3cccs3

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(COc2ccccc2C(=O)N(CCCN)Cc3sccc3)c1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)COc2ccccc2C(=O)N(CCCN)Cc3cccs3

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InChI

InChI 1.03InChI=1S/C23H26N2O2S/c1-18-7-4-8-19(15-18)17-27-22-11-3-2-10-21(22)23(26)25(13-6-12-24)16-20-9-5-14-28-20/h2-5,7-11,14-15H,6,12-13,16-17,24H2,1H3

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InChIKey

InChI 1.03LCQJRANJHOEQFG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-aminopropyl)-2-[(3-methylphenyl)methoxy]-N-[(thiophen-2-yl)methyl]benzamide
OpenEye OEToolkits 2.0.7~{N}-(3-azanylpropyl)-2-[(3-methylphenyl)methoxy]-~{N}-(thiophen-2-ylmethyl)benzamide

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PDB entries

Showing all 2 items

PDB-6o6r:
Structure of the TRPM8 cold receptor by single particle electron cryo-microscopy, AMTB-bound state

PDB-9b6g:
Cryo-EM structure of the mouse TRPM8 channel in complex with the antagonist AMTB

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