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- ChemComp-ULN: ~{N}2-methyl-~{N}4-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ULN
NameName: ~{N}2-methyl-~{N}4-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide

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Chemical information

Composition
Formula: C21H23N3O3 / Number of atoms: 50 / Formula weight: 365.426 / Formal charge: 0
Others

7nq0

Type: non-polymer / PDB classification: HETAIN / Three letter code: ULN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NQ0
History
Create componentMar 1, 2021
Initial releaseJul 21, 2021
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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(n1)[CH](C)c2ccccc2)C(=O)NC3[CH]4COC[CH]34
OpenEye OEToolkits 2.0.7CC(c1ccccc1)c2cc(cc(n2)C(=O)NC)C(=O)NC3C4C3COC4

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cc(cc(n1)[C@@H](C)c2ccccc2)C(=O)NC3[C@@H]4COC[C@H]34
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)c2cc(cc(n2)C(=O)NC)C(=O)NC3[C@H]4[C@@H]3COC4

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InChI

InChI 1.03InChI=1S/C21H23N3O3/c1-12(13-6-4-3-5-7-13)17-8-14(9-18(23-17)21(26)22-2)20(25)24-19-15-10-27-11-16(15)19/h3-9,12,15-16,19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t12-,15-,16+,19+/m0/s1

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InChIKey

InChI 1.03VTIIKJCRYRUFLT-NALNUFGESA-N

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PDB entries

Showing all 1 items

PDB-7nq0:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH oxabicyclo(hexan-6-yl)-N2-methyl-6-((S)-1-phenylethyl)pyridine-2,4-dicarboxamide

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