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29N : Summary
Code 
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29N
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One-letter code 
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X
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Molecule name 
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1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one
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Synonyms 
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1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-one, bound form
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Systematic names 
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Formula 
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C12 H21 N3 O3
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Formal charge 
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0
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Molecular weight 
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255.313 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(N1CN(C(=O)CC)CN(C(=O)CC)C1)CC |
SMILES
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CACTVS |
3.370 |
CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC |
Canonical SMILES
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CACTVS |
3.370 |
CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC |
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IUPAC InChI  | InChI=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 |
IUPAC InChI key  | AEPJNZPJFYDQLM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count 
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39 (18 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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NON-POLYMER
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2013-09-12
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Last modified at 
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2014-01-31
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Status 
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Released
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Obsoleted 
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Not Assigned
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