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- ChemComp-KWE: 3-(4-phenylbutylamino)-1,4-bis(phenylmethyl)pyrrole-2,5-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: KWE
NameName: 3-(4-phenylbutylamino)-1,4-bis(phenylmethyl)pyrrole-2,5-dione

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Chemical information

Composition
Formula: C28H28N2O2 / Number of atoms: 60 / Formula weight: 424.534 / Formal charge: 0
Others

6s5k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KWE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S5K
History
Create componentJul 2, 2019
Initial releaseDec 18, 2019
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

CACTVS 3.385O=C1N(Cc2ccccc2)C(=O)C(=C1Cc3ccccc3)NCCCCc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCNC2=C(C(=O)N(C2=O)Cc3ccccc3)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385O=C1N(Cc2ccccc2)C(=O)C(=C1Cc3ccccc3)NCCCCc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCNC2=C(C(=O)N(C2=O)Cc3ccccc3)Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C28H28N2O2/c31-27-25(20-23-15-6-2-7-16-23)26(28(32)30(27)21-24-17-8-3-9-18-24)29-19-11-10-14-22-12-4-1-5-13-22/h1-9,12-13,15-18,29H,10-11,14,19-21H2

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InChIKey

InChI 1.03QPFLANLQMKUFTC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s5k:
LXRbeta ligand binding domain in complex with small molecule inhibitors

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