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- ChemComp-29N: 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 29N
NameName: 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one
Synonyms: 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-one, bound form

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Chemical information

Composition
Formula: C12H21N3O3 / Number of atoms: 39 / Formula weight: 255.313 / Formal charge: 0
Others

4mnx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 29N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MNX
History
Create componentSep 12, 2013
Modify synonymsJan 3, 2014
Initial releaseFeb 5, 2014
Modify synonymsMar 13, 2021
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 12.01O=C(N1CN(C(=O)CC)CN(C(=O)CC)C1)CC
CACTVS 3.370CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC
OpenEye OEToolkits 1.7.6CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC

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SMILES CANONICAL

CACTVS 3.370CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC
OpenEye OEToolkits 1.7.6CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC

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InChI

InChI 1.03InChI=1S/C12H21N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-9H2,1-3H3

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InChIKey

InChI 1.03AEPJNZPJFYDQLM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one
OpenEye OEToolkits 1.7.61-[3,5-di(propanoyl)-1,3,5-triazinan-1-yl]propan-1-one

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