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- ChemComp-UL5: ~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-(phenylm... -

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Basic information

EntryDatabase: PDB chemical components / ID: UL5
NameName: ~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-(phenylmethyl)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

7npy

Type: non-polymer / PDB classification: HETAIN / Three letter code: UL5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NPY
History
Create componentMar 1, 2021
Initial releaseJul 21, 2021
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

CACTVS 3.385CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[CH]3C[CH]3C
OpenEye OEToolkits 2.0.7CC1CC1NC(=O)c2cc(nc(c2)C(=O)NC)Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[C@H]3C[C@@H]3C
OpenEye OEToolkits 2.0.7C[C@H]1C[C@@H]1NC(=O)c2cc(nc(c2)C(=O)NC)Cc3ccccc3

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InChI

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

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InChIKey

InChI 1.03QEPZFLZVHFIDCF-LRDDRELGSA-N

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PDB entries

Showing all 1 items

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

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