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- ChemComp-Q5D: 4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: Q5D
NameName: 4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide

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Chemical information

Composition
Formula: C16H14N2OS / Number of atoms: 34 / Formula weight: 282.36 / Formal charge: 0
Others

6ue6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q5D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UE6
History
Create componentSep 23, 2019
Initial releaseNov 13, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / 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 12.01c1(ccc(cc1)C(N(C2CC2)Cc3sccc3)=O)C#N
CACTVS 3.385O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N
OpenEye OEToolkits 2.0.7c1cc(sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N

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SMILES CANONICAL

CACTVS 3.385O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N
OpenEye OEToolkits 2.0.7c1cc(sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N

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InChI

InChI 1.03InChI=1S/C16H14N2OS/c17-10-12-3-5-13(6-4-12)16(19)18(14-7-8-14)11-15-2-1-9-20-15/h1-6,9,14H,7-8,11H2

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InChIKey

InChI 1.03WYAGGMZTARRIDX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide
OpenEye OEToolkits 2.0.74-cyano-~{N}-cyclopropyl-~{N}-(thiophen-2-ylmethyl)benzamide

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PDB entries

Showing all 1 items

PDB-6ue6:
PWWP1 domain of NSD2 in complex with MR837

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