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- ChemComp-JT0: 2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypro... -

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Basic information

EntryDatabase: PDB chemical components / ID: JT0
NameName: 2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide
Commentagonist JT010*YM

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Chemical information

Composition
Formula: C16H19ClN2O3S / Number of atoms: 42 / Formula weight: 354.852 / Formal charge: 0
Others

6pqo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JT0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PQO
History
Create componentJul 10, 2019
Initial releaseJan 8, 2020
External linksUniChem / ChemSpider / 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)(CCl)N(CCCOC)c2scc(c1ccc(cc1)OC)n2
CACTVS 3.385COCCCN(C(=O)CCl)c1scc(n1)c2ccc(OC)cc2
OpenEye OEToolkits 2.0.7COCCCN(c1nc(cs1)c2ccc(cc2)OC)C(=O)CCl

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SMILES CANONICAL

CACTVS 3.385COCCCN(C(=O)CCl)c1scc(n1)c2ccc(OC)cc2
OpenEye OEToolkits 2.0.7COCCCN(c1nc(cs1)c2ccc(cc2)OC)C(=O)CCl

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InChI

InChI 1.03InChI=1S/C16H19ClN2O3S/c1-21-9-3-8-19(15(20)10-17)16-18-14(11-23-16)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3

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InChIKey

InChI 1.03KZMAWJRXKGLWGS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide
OpenEye OEToolkits 2.0.72-chloranyl-~{N}-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-~{N}-(3-methoxypropyl)ethanamide

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PDB entries

Showing all 1 items

PDB-6pqo:
Cryo-EM structure of the human TRPA1 ion channel in complex with the covalent agonist JT010

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