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- ChemComp-0LY: N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 0LY
NameName: N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
Synonyms: NBD-557

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Chemical information

Composition
Formula: C17H24BrN3O2 / Number of atoms: 47 / Formula weight: 382.295 / Formal charge: 0
Others

4dvr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0LY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DVR
History
Create componentFeb 27, 2012
Initial releaseFeb 22, 2013
Modify synonymsDec 10, 2014
Modify synonymsJun 5, 2020
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 12.01Brc1ccc(cc1)NC(=O)C(=O)NC2CC(NC(C)(C)C2)(C)C
CACTVS 3.370CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc2ccc(Br)cc2
OpenEye OEToolkits 1.7.6CC1(CC(CC(N1)(C)C)NC(=O)C(=O)Nc2ccc(cc2)Br)C

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SMILES CANONICAL

CACTVS 3.370CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc2ccc(Br)cc2
OpenEye OEToolkits 1.7.6CC1(CC(CC(N1)(C)C)NC(=O)C(=O)Nc2ccc(cc2)Br)C

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InChI

InChI 1.03InChI=1S/C17H24BrN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)

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InChIKey

InChI 1.03QQRFLGRIDNNARB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
OpenEye OEToolkits 1.7.6N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide

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PDB entries

Showing all 2 items

PDB-4dvr:
Crystal structure of YU2 gp120 core in complex with Fab 48d and NBD-557

PDB-4dvs:
Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-557

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