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- ChemComp-UMB: 6-benzyl-N4-((1r,3r)-3-hydroxycyclobutyl)-N2-methylpyridine-2,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: UMB
NameName: 6-benzyl-N4-((1r,3r)-3-hydroxycyclobutyl)-N2-methylpyridine-2,4-dicarboxamide
Synonyms: ~{N}2-methyl-~{N}4-(3-oxidanylcyclobutyl)-6-(phenylmethyl)pyridine-2,4-dicarboxamide

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Chemical information

Composition
Formula: C19H21N3O3 / Number of atoms: 46 / Formula weight: 339.388 / Formal charge: 0
Others

7nq9

Type: non-polymer / PDB classification: HETAIN / Three letter code: UMB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NQ9
History
Create componentMar 2, 2021
Initial releaseMar 24, 2021
External linksUniChem / ChemSpider / 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 3.385CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[CH]3C[CH](O)C3
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc(n1)Cc2ccccc2)C(=O)NC3CC(C3)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[C@@H]3C[C@@H](O)C3
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc(n1)Cc2ccccc2)C(=O)NC3CC(C3)O

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InChI

InChI 1.03InChI=1S/C19H21N3O3/c1-20-19(25)17-9-13(18(24)22-15-10-16(23)11-15)8-14(21-17)7-12-5-3-2-4-6-12/h2-6,8-9,15-16,23H,7,10-11H2,1H3,(H,20,25)(H,22,24)/t15-,16-

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InChIKey

InChI 1.03FQRNJZDJWMGBEX-WKILWMFISA-N

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PDB entries

Showing all 1 items

PDB-7nq9:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide

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