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- ChemComp-M7T: ~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcar... -

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Basic information

EntryDatabase: PDB chemical components / ID: M7T
NameName: ~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide

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Chemical information

Composition
Formula: C22H28N4O2S / Number of atoms: 57 / Formula weight: 412.548 / Formal charge: 0
Others

6t1j

Type: non-polymer / PDB classification: HETAIN / Three letter code: M7T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T1J
History
Create componentOct 4, 2019
Initial releaseNov 6, 2019
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 3.385O=C(NCc1ccc(CN2CCCC2)cc1)N3CCN(CC3)C(=O)c4sccc4
OpenEye OEToolkits 2.0.7c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCc3ccc(cc3)CN4CCCC4

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SMILES CANONICAL

CACTVS 3.385O=C(NCc1ccc(CN2CCCC2)cc1)N3CCN(CC3)C(=O)c4sccc4
OpenEye OEToolkits 2.0.7c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCc3ccc(cc3)CN4CCCC4

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InChI

InChI 1.03InChI=1S/C22H28N4O2S/c27-21(20-4-3-15-29-20)25-11-13-26(14-12-25)22(28)23-16-18-5-7-19(8-6-18)17-24-9-1-2-10-24/h3-8,15H,1-2,9-14,16-17H2,(H,23,28)

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InChIKey

InChI 1.03UTOUOHONUGPBCF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6t1j:
Crystal structure of MLLT1 (ENL) YEATS domain in complexed with piperazine-urea derivative 2

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