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



29N : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -1.368 -0.14 0.726
2 C2 C C2 N N N 0 -0.855 1.182 1.117
3 N3 N N3 N N N 0 0.562 1.255 0.729
4 C4 C C4 N N N 0 1.451 0.149 1.12
5 N5 N N5 N N N 0 0.806 -1.115 0.728
6 C6 C C6 N N N 0 -0.597 -1.331 1.117
7 C7 C C7 N N N 0 -2.518 -0.258 0.032
8 C8 C C8 N N N 0 -3.292 0.974 -0.359
9 O9 O O9 N N N 0 -2.929 -1.356 -0.278
10 C10 C C10 N N N 0 1.483 -2.05 0.032
11 C11 C C11 N N N 0 0.803 -3.337 -0.359
12 O12 O O12 N N N 0 2.638 -1.855 -0.279
13 C13 C C13 N N N 0 1.035 2.308 0.032
14 C14 C C14 N N N 0 2.49 2.363 -0.356
15 O15 O O15 N N N 0 0.289 3.211 -0.283
16 C16 C C16 N N N 0 -4.547 0.564 -1.133
17 C19 C C19 N N N 0 1.785 -4.216 -1.135
18 C25 C C25 N N N 0 2.763 3.652 -1.133
19 H1 H H1 N N N 0 -1.418 1.962 0.604
20 H2 H H2 N N N 0 -0.949 1.309 2.196
21 H3 H H3 N N N 0 2.408 0.247 0.609
22 H4 H H4 N N N 0 1.605 0.165 2.199
23 H5 H H5 N N N 0 -0.663 -1.474 2.195
24 H6 H H6 N N N 0 -0.99 -2.209 0.604
25 H7 H H7 N N N 0 -3.581 1.521 0.538
26 H8 H H8 N N N 0 -2.669 1.611 -0.988
27 H9 H H9 N N N 0 0.476 -3.862 0.539
28 H10 H H10 N N N 0 -0.061 -3.116 -0.985
29 H11 H H11 N N N 0 3.107 2.344 0.543
30 H12 H H12 N N N 0 2.733 1.503 -0.981
31 H13 H H13 N N N 0 -5.107 1.456 -1.416
32 H14 H H14 N N N 0 -4.257 0.018 -2.03
33 H15 H H15 N N N 0 -5.169 -0.072 -0.504
34 H16 H H16 N N N 0 2.112 -3.691 -2.032
35 H17 H H17 N N N 0 2.649 -4.437 -0.508
36 H18 H H18 N N N 0 1.294 -5.147 -1.418
37 H19 H H19 N N N 0 2.146 3.671 -2.032
38 H20 H H20 N N N 0 2.521 4.511 -0.508
39 H21 H H21 N N N 0 3.815 3.691 -1.414



29N : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C25 C14 C C sing 1.53 N N
2 O15 C13 O C doub 1.21 N N
3 C14 C13 C C sing 1.51 N N
4 C13 N3 C N sing 1.35 N N
5 C16 C8 C C sing 1.53 N N
6 C8 C7 C C sing 1.51 N N
7 N3 C2 N C sing 1.47 N N
8 N3 C4 N C sing 1.47 N N
9 C2 N1 C N sing 1.47 N N
10 C7 N1 C N sing 1.35 N N
11 C7 O9 C O doub 1.21 N N
12 N1 C6 N C sing 1.47 N N
13 C4 N5 C N sing 1.47 N N
14 C19 C11 C C sing 1.53 N N
15 N5 C6 N C sing 1.47 N N
16 N5 C10 N C sing 1.35 N N
17 C11 C10 C C sing 1.51 N N
18 C10 O12 C O doub 1.21 N N
19 C2 H1 C H sing 1.09 N N
20 C2 H2 C H sing 1.09 N N
21 C4 H3 C H sing 1.09 N N
22 C4 H4 C H sing 1.09 N N
23 C6 H5 C H sing 1.09 N N
24 C6 H6 C H sing 1.09 N N
25 C8 H7 C H sing 1.09 N N
26 C8 H8 C H sing 1.09 N N
27 C11 H9 C H sing 1.09 N N
28 C11 H10 C H sing 1.09 N N
29 C14 H11 C H sing 1.09 N N
30 C14 H12 C H sing 1.09 N N
31 C16 H13 C H sing 1.09 N N
32 C16 H14 C H sing 1.09 N N
33 C16 H15 C H sing 1.09 N N
34 C19 H16 C H sing 1.09 N N
35 C19 H17 C H sing 1.09 N N
36 C19 H18 C H sing 1.09 N N
37 C25 H19 C H sing 1.09 N N
38 C25 H20 C H sing 1.09 N N
39 C25 H21 C H sing 1.09 N N



29N : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
29N 4mnx Open in New Window Bound ligand 1 1