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- ChemComp-5QL: ~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5QL
NameName: ~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-(oxan-4-ylamino)benzamide

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Chemical information

Composition
Formula: C24H31N3O3 / Number of atoms: 61 / Formula weight: 409.521 / Formal charge: 0
Others

5emm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5QL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EMM
History
Create componentNov 10, 2015
Initial releaseFeb 24, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385O[CH](CNC(=O)c1cccc(NC2CCOCC2)c1)CN3CCc4ccccc4C3
OpenEye OEToolkits 2.0.4c1ccc2c(c1)CCN(C2)CC(CNC(=O)c3cccc(c3)NC4CCOCC4)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H](CNC(=O)c1cccc(NC2CCOCC2)c1)CN3CCc4ccccc4C3
OpenEye OEToolkits 2.0.4c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3cccc(c3)NC4CCOCC4)O

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InChI

InChI 1.03InChI=1S/C24H31N3O3/c28-23(17-27-11-8-18-4-1-2-5-20(18)16-27)15-25-24(29)19-6-3-7-22(14-19)26-21-9-12-30-13-10-21/h1-7,14,21,23,26,28H,8-13,15-17H2,(H,25,29)/t23-/m0/s1

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InChIKey

InChI 1.03LAWDUEFJOJENIJ-QHCPKHFHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-(oxan-4-ylamino)benzamide

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PDB entries

Showing all 1 items

PDB-5emm:
Crystal structure of PRMT5:MEP50 with Compound 15 and sinefungin

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