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- ChemComp-UJU: 5-ethyl-4-methyl-~{N}-[4-[(2~{S})-morpholin-2-yl]phenyl]-1~{H}-py... -

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Basic information

EntryDatabase: PDB chemical components / ID: UJU
NameName: 5-ethyl-4-methyl-~{N}-[4-[(2~{S})-morpholin-2-yl]phenyl]-1~{H}-pyrazole-3-carboxamide
Synonyms: Ralmitaront

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Chemical information

Composition
Formula: C17H22N4O2 / Number of atoms: 45 / Formula weight: 314.382 / Formal charge: 0
Others

8jlp

Type: non-polymer / PDB classification: HETAIN / Three letter code: UJU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JLP
History
Create componentJun 7, 2023
Initial releaseNov 15, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 3.385CCc1[nH]nc(C(=O)Nc2ccc(cc2)[CH]3CNCCO3)c1C
OpenEye OEToolkits 2.0.7CCc1c(c(n[nH]1)C(=O)Nc2ccc(cc2)C3CNCCO3)C

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SMILES CANONICAL

CACTVS 3.385CCc1[nH]nc(C(=O)Nc2ccc(cc2)[C@H]3CNCCO3)c1C
OpenEye OEToolkits 2.0.7CCc1c(c(n[nH]1)C(=O)Nc2ccc(cc2)[C@H]3CNCCO3)C

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InChI

InChI 1.06InChI=1S/C17H22N4O2/c1-3-14-11(2)16(21-20-14)17(22)19-13-6-4-12(5-7-13)15-10-18-8-9-23-15/h4-7,15,18H,3,8-10H2,1-2H3,(H,19,22)(H,20,21)/t15-/m1/s1

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InChIKey

InChI 1.06XHHXGKRFUPEPFM-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-8jlp:
Ralmitaront(RO-6889450)-bound hTAAR1-Gs protein complex

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