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- ChemComp-P74: TERT-BUTYL [3-(3-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-HYDRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: P74
NameName: tert-butyl [3-(3-{[4-(diethylamino)piperidin-1-yl]methyl}-4-hydroxy-5-iodophenyl)prop-2-yn-1-yl]carbamate

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Chemical information

Composition
Formula: C24H36IN3O3 / Number of atoms: 67 / Formula weight: 541.465 / Formal charge: 0
Others

4ago

Type: non-polymer / PDB classification: HETAIN / Three letter code: P74 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AGO
History
Create componentJan 30, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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(OC(C)(C)C)NCC#Cc1cc(c(O)c(I)c1)CN2CCC(N(CC)CC)CC2
CACTVS 3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNC(=O)OC(C)(C)C
OpenEye OEToolkits 1.9.2CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNC(=O)OC(C)(C)C
OpenEye OEToolkits 1.9.2CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C24H36IN3O3/c1-6-28(7-2)20-10-13-27(14-11-20)17-19-15-18(16-21(25)22(19)29)9-8-12-26-23(30)31-24(3,4)5/h15-16,20,29H,6-7,10-14,17H2,1-5H3,(H,26,30)

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InChIKey

InChI 1.03FCYRMDPXMJYHRX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [3-(3-{[4-(diethylamino)piperidin-1-yl]methyl}-4-hydroxy-5-iodophenyl)prop-2-yn-1-yl]carbamate
OpenEye OEToolkits 1.9.2tert-butyl N-[3-[3-[[4-(diethylamino)piperidin-1-yl]methyl]-5-iodanyl-4-oxidanyl-phenyl]prop-2-ynyl]carbamate

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PDB entries

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PDB-4ago:
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5174

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