Chemical Components in the PDB

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29N : Summary

Code

29N

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one
OpenEye OEToolkits 1.7.6 1-[3,5-di(propanoyl)-1,3,5-triazinan-1-yl]propan-1-one

Formula

C12 H21 N3 O3

Formal charge

0

Molecular weight

255.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CN(C(=O)CC)CN(C(=O)CC)C1)CC
SMILES CACTVS 3.370 CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC
SMILES OpenEye OEToolkits 1.7.6 CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC
Canonical SMILES CACTVS 3.370 CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC

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
29N

wwPDB Information

Atom count

39 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-12

Last modified at

2014-01-31

Status

Released

Obsoleted

Not Assigned