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- ChemComp-6P9: [2-(phenylamino)-1,4-phenylene]bis({4-[2-(pyrrolidin-1-yl)ethyl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6P9
NameName: [2-(phenylamino)-1,4-phenylene]bis({4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methanone)

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Chemical information

Composition
Formula: C36H51N5O2 / Number of atoms: 94 / Formula weight: 585.822 / Formal charge: 0
Others

5jsg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6P9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JSG
History
Create componentMay 18, 2016
Initial releaseMay 10, 2017
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

ACDLabs 12.01C1CC(CCN1C(=O)c5c(Nc2ccccc2)cc(C(=O)N4CCC(CCN3CCCC3)CC4)cc5)CCN6CCCC6
CACTVS 3.385O=C(N1CC[CH](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[CH](CCN5CCCC5)CC4)c(Nc6ccccc6)c3
OpenEye OEToolkits 2.0.4c1ccc(cc1)Nc2cc(ccc2C(=O)N3CCC(CC3)CCN4CCCC4)C(=O)N5CCC(CC5)CCN6CCCC6

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SMILES CANONICAL

CACTVS 3.385O=C(N1CC[C@H](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[C@H](CCN5CCCC5)CC4)c(Nc6ccccc6)c3
OpenEye OEToolkits 2.0.4c1ccc(cc1)Nc2cc(ccc2C(=O)N3CCC(CC3)CCN4CCCC4)C(=O)N5CCC(CC5)CCN6CCCC6

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InChI

InChI 1.03InChI=1S/C36H51N5O2/c42-35(40-24-14-29(15-25-40)12-22-38-18-4-5-19-38)31-10-11-33(34(28-31)37-32-8-2-1-3-9-32)36(43)41-26-16-30(17-27-41)13-23-39-20-6-7-21-39/h1-3,8-11,28-30,37H,4-7,12-27H2

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InChIKey

InChI 1.03MJSAAVJPPGYWEY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2-(phenylamino)-1,4-phenylene]bis({4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methanone)
OpenEye OEToolkits 2.0.4[3-phenylazanyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]carbonyl-phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-5jsg:
Crystal structure of Spindlin1 bound to compound EML405

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