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- ChemComp-OLR: 6-[(1~{S})-1-[1-[5-(2-hydroxyethyloxy)pyridin-2-yl]pyrazol-3-yl]e... -

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Basic information

EntryDatabase: PDB chemical components / ID: OLR
NameName: 6-[(1~{S})-1-[1-[5-(2-hydroxyethyloxy)pyridin-2-yl]pyrazol-3-yl]ethyl]-3~{H}-1,3-benzothiazol-2-one

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Chemical information

Composition
Formula: C19H18N4O3S / Number of atoms: 45 / Formula weight: 382.436 / Formal charge: 0
Others

8ayn

Type: non-polymer / PDB classification: HETAIN / Three letter code: OLR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AYN
History
Create componentSep 14, 2022
Initial releaseApr 19, 2023
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

CACTVS 3.385C[CH](c1ccc2NC(=O)Sc2c1)c3ccn(n3)c4ccc(OCCO)cn4
OpenEye OEToolkits 3.1.0.0CC(c1ccc2c(c1)SC(=O)N2)c3ccn(n3)c4ccc(cn4)OCCO

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SMILES CANONICAL

CACTVS 3.385C[C@@H](c1ccc2NC(=O)Sc2c1)c3ccn(n3)c4ccc(OCCO)cn4
OpenEye OEToolkits 3.1.0.0C[C@@H](c1ccc2c(c1)SC(=O)N2)c3ccn(n3)c4ccc(cn4)OCCO

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InChI

InChI 1.06InChI=1S/C19H18N4O3S/c1-12(13-2-4-16-17(10-13)27-19(25)21-16)15-6-7-23(22-15)18-5-3-14(11-20-18)26-9-8-24/h2-7,10-12,24H,8-9H2,1H3,(H,21,25)/t12-/m0/s1

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InChIKey

InChI 1.06HLTKOFPQDKJCAN-LBPRGKRZSA-N

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PDB entries

Showing all 1 items

PDB-8ayn:
Resting state GluA1/A2 AMPA receptor in complex with TARP gamma 8 and ligand LY3130481

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