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- ChemComp-8VP: 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(1,2,3,4-tetraz... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 8VP
NameName: 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(1,2,3,4-tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
Synonyms: MBX-2982

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Chemical information

Composition
Formula: C22H24N8OS / Number of atoms: 56 / Formula weight: 448.544 / Formal charge: 0
Others

7wcm

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8VP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WCM
History
Create componentDec 27, 2021
Initial releaseDec 21, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / 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

CACTVS 3.385CCc1cnc(nc1)N2CCC(CC2)c3scc(COc4ccc(cc4)n5cnnn5)n3
OpenEye OEToolkits 2.0.7CCc1cnc(nc1)N2CCC(CC2)c3nc(cs3)COc4ccc(cc4)n5cnnn5

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SMILES CANONICAL

CACTVS 3.385CCc1cnc(nc1)N2CCC(CC2)c3scc(COc4ccc(cc4)n5cnnn5)n3
OpenEye OEToolkits 2.0.7CCc1cnc(nc1)N2CCC(CC2)c3nc(cs3)COc4ccc(cc4)n5cnnn5

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InChI

InChI 1.03InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3

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InChIKey

InChI 1.03NFTMKHWBOINJGM-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7wcm:
Cryo-EM structure of GPR119-Gs Complex with small molecule agonist MBX-2982

PDB-8vhf:
Cryo-EM structure of GPR119-Gs-Nb35 complex with small molecule agonist MBX-2982

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