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- ChemComp-NXG: 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NXG
NameName: 2-{[4-(diethylamino)piperidin-1-yl]methyl}-4-(3-hydroxyprop-1-yn-1-yl)-6-iodophenol

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Chemical information

Composition
Formula: C19H27IN2O2 / Number of atoms: 51 / Formula weight: 442.334 / Formal charge: 0
Others

4agn

Type: non-polymer / PDB classification: HETAIN / Three letter code: NXG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AGN
History
Create componentJan 30, 2012
Modify descriptorSep 5, 2014
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 12.01Ic1c(O)c(cc(C#CCO)c1)CN2CCC(N(CC)CC)CC2
CACTVS 3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCO
OpenEye OEToolkits 1.9.2CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO

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SMILES CANONICAL

CACTVS 3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCO
OpenEye OEToolkits 1.9.2CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO

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InChI

InChI 1.03InChI=1S/C19H27IN2O2/c1-3-22(4-2)17-7-9-21(10-8-17)14-16-12-15(6-5-11-23)13-18(20)19(16)24/h12-13,17,23-24H,3-4,7-11,14H2,1-2H3

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InChIKey

InChI 1.03IDHNPNUDNMDQEU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[4-(diethylamino)piperidin-1-yl]methyl}-4-(3-hydroxyprop-1-yn-1-yl)-6-iodophenol
OpenEye OEToolkits 1.9.22-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodanyl-4-(3-oxidanylprop-1-ynyl)phenol

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PDB entries

Showing all 1 items

PDB-4agn:
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5116

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