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- ChemComp-P2R: N-[(2-aminoquinolin-7-yl)methyl]-9-(2-hydroxyethyl)-2,3,4,9-tetra... -

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Basic information

EntryDatabase: PDB chemical components / ID: P2R
NameName: N-[(2-aminoquinolin-7-yl)methyl]-9-(2-hydroxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

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Chemical information

Composition
Formula: C25H26N4O2 / Number of atoms: 57 / Formula weight: 414.5 / Formal charge: 0
Others

8cyi

Type: non-polymer / PDB classification: HETAIN / Three letter code: P2R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CYI
History
Create componentMay 24, 2022
Initial releaseApr 12, 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

ACDLabs 12.01Nc1nc2cc(ccc2cc1)CNC(=O)c1cc2c(cc1)n(CCO)c1CCCCc21
CACTVS 3.385Nc1ccc2ccc(CNC(=O)c3ccc4n(CCO)c5CCCCc5c4c3)cc2n1
OpenEye OEToolkits 2.0.7c1cc(cc2c1ccc(n2)N)CNC(=O)c3ccc4c(c3)c5c(n4CCO)CCCC5

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SMILES CANONICAL

CACTVS 3.385Nc1ccc2ccc(CNC(=O)c3ccc4n(CCO)c5CCCCc5c4c3)cc2n1
OpenEye OEToolkits 2.0.7c1cc(cc2c1ccc(n2)N)CNC(=O)c3ccc4c(c3)c5c(n4CCO)CCCC5

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InChI

InChI 1.03InChI=1S/C25H26N4O2/c26-24-10-8-17-6-5-16(13-21(17)28-24)15-27-25(31)18-7-9-23-20(14-18)19-3-1-2-4-22(19)29(23)11-12-30/h5-10,13-14,30H,1-4,11-12,15H2,(H2,26,28)(H,27,31)

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InChIKey

InChI 1.03KDIMVKXBQNTHIJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2-aminoquinolin-7-yl)methyl]-9-(2-hydroxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[(2-azanylquinolin-7-yl)methyl]-9-(2-hydroxyethyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide

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PDB entries

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PDB-8cyi:
Cryo-EM structures and computational analysis for enhanced potency in MTA-synergic inhibition of human protein arginine methyltransferase 5

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