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- ChemComp-2CU: 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2CU
NameName: 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide
Synonyms: LY2119620 positive allosteric modulator of M2/M4 receptor

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Chemical information

Composition
Formula: C19H24ClN5O3S / Number of atoms: 53 / Formula weight: 437.944 / Formal charge: 0
Others

4mqt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2CU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MQT
History
Create componentSep 20, 2013
Initial releaseNov 27, 2013
Modify synonymsApr 25, 2019
Modify synonymsJun 5, 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 12.01Clc2c(c3c(nc2OCC(=O)N1CCN(C)CC1)sc(c3N)C(=O)NC4CC4)C
CACTVS 3.385CN1CCN(CC1)C(=O)COc2nc3sc(C(=O)NC4CC4)c(N)c3c(C)c2Cl
OpenEye OEToolkits 1.7.6Cc1c2c(c(sc2nc(c1Cl)OCC(=O)N3CCN(CC3)C)C(=O)NC4CC4)N

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C(=O)COc2nc3sc(C(=O)NC4CC4)c(N)c3c(C)c2Cl
OpenEye OEToolkits 1.7.6Cc1c2c(c(sc2nc(c1Cl)OCC(=O)N3CCN(CC3)C)C(=O)NC4CC4)N

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InChI

InChI 1.03InChI=1S/C19H24ClN5O3S/c1-10-13-15(21)16(17(27)22-11-3-4-11)29-19(13)23-18(14(10)20)28-9-12(26)25-7-5-24(2)6-8-25/h11H,3-9,21H2,1-2H3,(H,22,27)

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InChIKey

InChI 1.03TYTGOXSAAQWLPJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide
OpenEye OEToolkits 1.7.63-azanyl-5-chloranyl-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethoxy]thieno[2,3-b]pyridine-2-carboxamide

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PDB entries

Showing all 6 items

PDB-4mqt:
Structure of active human M2 muscarinic acetylcholine receptor bound to the agonist iperoxo and allosteric modulator LY2119620

PDB-6oik:
Muscarinic acetylcholine receptor 2-Go complex

PDB-6u1n:
GPCR-Beta arrestin structure in lipid bilayer

PDB-7t94:
Cryo-EM structure of S1 state ACh-bound M2R-Go signaling complex with a PAM

PDB-7t96:
Cryo-EM structure of S2 state ACh-bound M2R-Go signaling complex with a PAM

PDB-7v68:
An Agonist and PAM-bound Class A GPCR with Gi protein complex structure

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