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- ChemComp-8ZD: N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8ZD
NameName: N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide

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Chemical information

Composition
Formula: C28H37F3N4O2 / Number of atoms: 74 / Formula weight: 518.614 / Formal charge: 0
Others

5v88

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8ZD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V88
History
Create componentMar 22, 2017
Initial releaseMay 24, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01FC(F)(F)c1cccc(c1)NC(=O)N(C2CCN(CC2)C(CCC)C)Cc3ccccc3NC(CC)=O
CACTVS 3.385CCC[CH](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F
OpenEye OEToolkits 2.0.6CCCC(C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCC[C@@H](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F
OpenEye OEToolkits 2.0.6CCC[C@@H](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C28H37F3N4O2/c1-4-9-20(3)34-16-14-24(15-17-34)35(19-21-10-6-7-13-25(21)33-26(36)5-2)27(37)32-23-12-8-11-22(18-23)28(29,30)31/h6-8,10-13,18,20,24H,4-5,9,14-17,19H2,1-3H3,(H,32,37)(H,33,36)/t20-/m1/s1

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InChIKey

InChI 1.03UHTIDTWXNLTVFU-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide
OpenEye OEToolkits 2.0.6~{N}-[2-[[[1-[(2~{R})-pentan-2-yl]piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]propanamide

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PDB entries

Showing all 1 items

PDB-5v88:
Structure of DCN1 bound to NAcM-COV

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