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- ChemComp-UJL: 1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: UJL
NameName: 1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine
Synonyms: Ulotaront; SEP-363856 ; SEP-856

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Chemical information

Composition
Formula: C9H13NOS / Number of atoms: 25 / Formula weight: 183.271 / Formal charge: 0
Others

8jlk

Type: non-polymer / PDB classification: HETAIN / Three letter code: UJL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JLK
History
Create componentJun 7, 2023
Initial releaseNov 15, 2023
External linksUniChem / ChemSpider / ChEMBL / DrugBank / GtoPharmacology / PubChem / 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 3.385CNC[CH]1OCCc2ccsc12
OpenEye OEToolkits 2.0.7CNCC1c2c(ccs2)CCO1

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SMILES CANONICAL

CACTVS 3.385CNC[C@@H]1OCCc2ccsc12
OpenEye OEToolkits 2.0.7CNC[C@H]1c2c(ccs2)CCO1

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InChI

InChI 1.06InChI=1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1

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InChIKey

InChI 1.06ABDDQTDRAHXHOC-QMMMGPOBSA-N

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PDB entries

Showing all 6 items

PDB-8jlk:
Ulotaront(SEP-363856)-bound mTAAR1-Gs protein complex

PDB-8jlo:
Ulotaront(SEP-363856)-bound hTAAR1-Gs protein complex

PDB-8jsp:
Ulotaront(SEP-363856)-bound Serotonin 1A (5-HT1A) receptor-Gi complex

PDB-8w88:
Cryo-EM structure of the SEP363856-bound TAAR1-Gs complex

PDB-8w8b:
Cryo-EM structure of SEP-363856 bounded serotonin 1A (5-HT1A) receptor-Gi protein complex

PDB-8wc3:
Cryo-EM structure of the SEP363856-bound mTAAR1-Gs complex

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