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- ChemComp-UWN: [2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: UWN
NameName: [2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}

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Chemical information

Composition
Formula: C32H43N5O2 / Number of atoms: 82 / Formula weight: 529.716 / Formal charge: 0
Others

3uwn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UWN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UWN
History
Create componentDec 5, 2011
Modify formulaFeb 21, 2012
Modify nameFeb 21, 2012
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / GtoPharmacology / Nikkaji / PubChem / SureChEMBL / 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 12.01O=C(N2CCC(N1CCCC1)CC2)c4ccc(c(Nc3ccccc3)c4)C(=O)N6CCC(N5CCCC5)CC6
CACTVS 3.370O=C(N1CCC(CC1)N2CCCC2)c3ccc(C(=O)N4CC[CH](CC4)N5CCCC5)c(Nc6ccccc6)c3
OpenEye OEToolkits 1.7.6c1ccc(cc1)Nc2cc(ccc2C(=O)N3CCC(CC3)N4CCCC4)C(=O)N5CCC(CC5)N6CCCC6

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SMILES CANONICAL

CACTVS 3.370O=C(N1CCC(CC1)N2CCCC2)c3ccc(C(=O)N4CC[C@H](CC4)N5CCCC5)c(Nc6ccccc6)c3
OpenEye OEToolkits 1.7.6c1ccc(cc1)Nc2cc(ccc2C(=O)N3CCC(CC3)N4CCCC4)C(=O)N5CCC(CC5)N6CCCC6

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InChI

InChI 1.03InChI=1S/C32H43N5O2/c38-31(36-20-12-27(13-21-36)34-16-4-5-17-34)25-10-11-29(30(24-25)33-26-8-2-1-3-9-26)32(39)37-22-14-28(15-23-37)35-18-6-7-19-35/h1-3,8-11,24,27-28,33H,4-7,12-23H2

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InChIKey

InChI 1.03PQOOIERVZAXHBP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}
OpenEye OEToolkits 1.7.6[3-phenylazanyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl-phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

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PDB entries

Showing all 2 items

PDB-3uwn:
The 3-MBT repeat domain of L3MBTL1 in complex with a methyl-lysine mimic

PDB-4fl6:
Crystal structure of the complex of the 3-MBT repeat domain of L3MBTL3 and UNC1215

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