Chemical Components in the PDB

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WUW : Summary

Code

WUW

One-letter code

X

Molecule name

(1R,4R,5R,6S)-2-(methanesulfonyl)-4,6-dimethoxy-2-azabicyclo[3.3.1]nonane

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,4R,5R,6S)-2-(methanesulfonyl)-4,6-dimethoxy-2-azabicyclo[3.3.1]nonane
OpenEye OEToolkits 2.0.7 (1~{R},4~{R},5~{R},6~{S})-4,6-dimethoxy-2-methylsulfonyl-2-azabicyclo[3.3.1]nonane

Formula

C11 H21 N O4 S

Formal charge

0

Molecular weight

263.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CS(=O)(=O)N1CC(OC)C2CC1CCC2OC
SMILES CACTVS 3.385 CO[CH]1CC[CH]2C[CH]1[CH](CN2[S](C)(=O)=O)OC
SMILES OpenEye OEToolkits 2.0.7 COC1CCC2CC1C(CN2S(=O)(=O)C)OC
Canonical SMILES CACTVS 3.385 CO[C@H]1CC[C@@H]2C[C@H]1[C@H](CN2[S](C)(=O)=O)OC
Canonical SMILES OpenEye OEToolkits 2.0.7 CO[C@H]1CC[C@@H]2C[C@H]1[C@H](CN2S(=O)(=O)C)OC

IUPAC InChI

InChI=1S/C11H21NO4S/c1-15-10-5-4-8-6-9(10)11(16-2)7-12(8)17(3,13)14/h8-11H,4-7H2,1-3H3/t8-,9-,10+,11+/m1/s1

IUPAC InChI key

KAAQHBAJQWLEIG-ZNSHCXBVSA-N
WUW

wwPDB Information

Atom count

38 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-20

Last modified at

2022-11-18

Status

Released

Obsoleted

Not Assigned



WUW : Atoms of Molecule

Total Number of Atoms: 38
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 -0.908 -0.358 0.089
2 C4 C C1 N N N 0 0.632 -2.237 -0.351
3 C5 C C2 R N N 0 -0.262 -1.16 -0.958
4 C6 C C3 N N N 0 0.59 -0.229 -1.829
5 C7 C C4 R N N 0 1.607 0.465 -0.92
6 C8 C C5 R N N 0 0.889 1.33 0.107
7 C10 C C6 N N N 0 -3.216 0.851 -0.786
8 C1 C C7 N N N 0 4.702 -0.573 0.725
9 C11 C C8 N N N 0 0.059 3.58 0.203
10 C2 C C9 S N N 0 2.524 -0.569 -0.283
11 C3 C C10 N N N 0 1.751 -1.631 0.49
12 C9 C C11 N N N 0 -0.1 0.521 0.943
13 O1 O O1 N N N 0 3.44 0.086 0.602
14 O2 O O2 N N N 0 -2.906 -1.729 -0.178
15 O3 O O3 N N N 0 -2.747 -0.088 1.667
16 O4 O O4 N N N 0 0.187 2.382 -0.566
17 S1 S S1 N N N 0 -2.553 -0.439 0.303
18 H7 H H1 N N N 0 0.027 -2.9 0.278
19 H8 H H2 N N N 0 1.07 -2.84 -1.154
20 H9 H H3 N N N 0 -1.034 -1.63 -1.582
21 H11 H H4 N N N 0 1.114 -0.812 -2.585
22 H10 H H5 N N N 0 -0.045 0.513 -2.307
23 H12 H H6 N N N 0 2.223 1.125 -1.551
24 H13 H H7 N N N 0 1.629 1.785 0.774
25 H16 H H8 N N N 0 -2.814 1.819 -0.488
26 H17 H H9 N N N 0 -2.928 0.639 -1.816
27 H18 H H10 N N N 0 -4.303 0.869 -0.708
28 H1 H H11 N N N 0 4.549 -1.581 1.109
29 H2 H H12 N N N 0 5.181 -0.625 -0.253
30 H3 H H13 N N N 0 5.338 -0.014 1.412
31 H19 H H14 N N N 0 -0.487 3.365 1.122
32 H20 H H15 N N N 0 1.05 3.961 0.45
33 H21 H H16 N N N 0 -0.484 4.327 -0.376
34 H4 H H17 N N N 0 3.105 -1.061 -1.073
35 H5 H H18 N N N 0 1.379 -1.25 1.429
36 H6 H H19 N N N 0 2.459 -2.444 0.739
37 H15 H H20 N N N 0 -0.79 1.235 1.431
38 H14 H H21 N N N 0 0.394 -0.023 1.733



WUW : 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 O3 S1 O S doub 1.42 N N
2 C4 C3 C C sing 1.53 N N
3 C4 C5 C C sing 1.53 N N
4 C3 C2 C C sing 1.52 N N
5 C5 N1 C N sing 1.47 N N
6 C5 C6 C C sing 1.53 N N
7 S1 N1 S N sing 1.66 N N
8 S1 O2 S O doub 1.42 N N
9 S1 C10 S C sing 1.81 N N
10 N1 C9 N C sing 1.47 N N
11 C2 O1 C O sing 1.43 N N
12 C2 C7 C C sing 1.52 N N
13 C6 C7 C C sing 1.53 N N
14 O1 C1 O C sing 1.43 N N
15 C7 C8 C C sing 1.52 N N
16 C9 C8 C C sing 1.53 N N
17 C8 O4 C O sing 1.43 N N
18 O4 C11 O C sing 1.43 N N
19 C4 H7 C H sing 1.1 N N
20 C4 H8 C H sing 1.1 N N
21 C5 H9 C H sing 1.1 N N
22 C6 H11 C H sing 1.09 N N
23 C6 H10 C H sing 1.09 N N
24 C7 H12 C H sing 1.1 N N
25 C8 H13 C H sing 1.1 N N
26 C10 H16 C H sing 1.09 N N
27 C10 H17 C H sing 1.09 N N
28 C10 H18 C H sing 1.09 N N
29 C1 H1 C H sing 1.09 N N
30 C1 H2 C H sing 1.09 N N
31 C1 H3 C H sing 1.09 N N
32 C11 H19 C H sing 1.09 N N
33 C11 H20 C H sing 1.09 N N
34 C11 H21 C H sing 1.09 N N
35 C2 H4 C H sing 1.1 N N
36 C3 H5 C H sing 1.08 N N
37 C3 H6 C H sing 1.11 N N
38 C9 H15 C H sing 1.11 N N
39 C9 H14 C H sing 1.08 N N



WUW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
WUW 7fqo Open in New Window Bound ligand 1 1