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- ChemComp-ULE: ~{N}4-cyclopropyl-~{N}2-methyl-6-[(1~{S})-1-phenylethyl]pyridine-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ULE
NameName: ~{N}4-cyclopropyl-~{N}2-methyl-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide

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Chemical information

Composition
Formula: C19H21N3O2 / Number of atoms: 45 / Formula weight: 323.389 / Formal charge: 0
Others

7nq2

Type: non-polymer / PDB classification: HETAIN / Three letter code: ULE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NQ2
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)NC3CC3
OpenEye OEToolkits 2.0.7CC(c1ccccc1)c2cc(cc(n2)C(=O)NC)C(=O)NC3CC3

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cc(cc(n1)[C@@H](C)c2ccccc2)C(=O)NC3CC3
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)c2cc(cc(n2)C(=O)NC)C(=O)NC3CC3

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InChI

InChI 1.03InChI=1S/C19H21N3O2/c1-12(13-6-4-3-5-7-13)16-10-14(18(23)21-15-8-9-15)11-17(22-16)19(24)20-2/h3-7,10-12,15H,8-9H2,1-2H3,(H,20,24)(H,21,23)/t12-/m0/s1

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InChIKey

InChI 1.03VGUKTEKHFHLCSV-LBPRGKRZSA-N

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PDB entries

Showing all 1 items

PDB-7nq2:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (S)-N4-cyclopropyl-N2-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide

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