Chemical Components in the PDB

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0UQ : Summary

Code

0UQ

One-letter code

X

Molecule name

(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
OpenEye OEToolkits 1.7.6 (6R,9S)-1-(3-fluorophenyl)-3,9-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-2$l^{6}-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

Formula

C24 H32 F N3 O3 S

Formal charge

0

Molecular weight

461.593 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc4cccc(N3C1(CCN(C(C)C1)Cc2cccc(OC(C)C)c2)CN(C)S3(=O)=O)c4
SMILES CACTVS 3.370 CC(C)Oc1cccc(CN2CC[C]3(C[CH]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)c1
SMILES OpenEye OEToolkits 1.7.6 CC1CC2(CCN1Cc3cccc(c3)OC(C)C)CN(S(=O)(=O)N2c4cccc(c4)F)C
Canonical SMILES CACTVS 3.370 CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1C[C@]2(CCN1Cc3cccc(c3)OC(C)C)CN(S(=O)(=O)N2c4cccc(c4)F)C

IUPAC InChI

InChI=1S/C24H32FN3O3S/c1-18(2)31-23-10-5-7-20(13-23)16-27-12-11-24(15-19(27)3)17-26(4)32(29,30)28(24)22-9-6-8-21(25)14-22/h5-10,13-14,18-19H,11-12,15-17H2,1-4H3/t19-,24+/m0/s1

IUPAC InChI key

CVPXZTQJPHYLAQ-YADARESESA-N
0UQ

wwPDB Information

Atom count

64 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-21

Last modified at

2012-09-28

Status

Released

Obsoleted

Not Assigned



0UQ : Atoms of Molecule

Total Number of Atoms: 64
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 0.741 1.615 0.77
2 C2 C C2 N N N 0 -0.113 0.349 0.675
3 N1 N N1 N N N 0 -0.548 0.153 -0.714
4 C3 C C3 S N N 0 0.6 -0.031 -1.61
5 C4 C C4 N N N 0 1.477 1.223 -1.584
6 C5 C C5 R N N 0 1.959 1.471 -0.15
7 C6 C C6 N N N 0 0.101 -0.275 -3.036
8 N2 N N2 N N N 0 2.76 0.319 0.292
9 C7 C C7 N N N 0 2.786 2.756 -0.106
10 C8 C C8 N Y N 0 2.338 -1.007 0.407
11 C9 C C9 N Y N 0 1.785 -1.46 1.599
12 C10 C C10 N Y N 0 1.367 -2.771 1.711
13 C11 C C11 N Y N 0 1.498 -3.635 0.64
14 C12 C C12 N Y N 0 2.049 -3.188 -0.55
15 C13 C C13 N Y N 0 2.464 -1.873 -0.67
16 F1 F F1 N N N 0 2.175 -4.034 -1.595
17 C14 C C14 N N N 0 -1.484 -0.974 -0.819
18 C15 C C15 N Y N 0 -2.744 -0.653 -0.056
19 C16 C C16 N Y N 0 -3.794 -0.022 -0.693
20 C17 C C17 N Y N 0 -4.954 0.273 0.0090
21 C18 C C18 N Y N 0 -5.056 -0.068 1.35
22 C19 C C19 N Y N 0 -4.002 -0.7 1.982
23 C20 C C20 N Y N 0 -2.85 -0.997 1.279
24 O1 O O1 N N N 0 -5.989 0.894 -0.616
25 C21 C C21 N N N 0 -7.179 1.099 0.148
26 C22 C C22 N N N 0 -7.987 2.245 -0.463
27 C23 C C23 N N N 0 -8.019 -0.18 0.137
28 S1 S S1 N N N 0 4.279 0.925 0.626
29 N3 N N3 N N N 0 4.221 2.42 -0.121
30 O2 O O2 N N N 0 5.216 0.131 -0.089
31 C24 C C24 N N N 0 5.331 3.208 -0.661
32 O3 O O3 N N N 0 4.342 1.156 2.026
33 H1 H H1 N N N 0 0.15 2.477 0.46
34 H2 H H2 N N N 0 1.076 1.753 1.798
35 H3 H H3 N N N 0 0.475 -0.511 0.995
36 H4 H H4 N N N 0 -0.987 0.451 1.318
37 H6 H H6 N N N 0 1.185 -0.889 -1.279
38 H7 H H7 N N N 0 2.337 1.08 -2.239
39 H8 H H8 N N N 0 0.896 2.08 -1.927
40 H9 H H9 N N N 0 -0.457 0.597 -3.379
41 H10 H H10 N N N 0 0.952 -0.445 -3.695
42 H11 H H11 N N N 0 -0.549 -1.15 -3.048
43 H12 H H12 N N N 0 2.548 3.371 -0.974
44 H13 H H13 N N N 0 2.551 3.307 0.804
45 H14 H H14 N N N 0 1.683 -0.786 2.437
46 H15 H H15 N N N 0 0.938 -3.123 2.638
47 H16 H H16 N N N 0 1.171 -4.66 0.731
48 H17 H H17 N N N 0 2.889 -1.523 -1.599
49 H18 H H18 N N N 0 -1.728 -1.148 -1.867
50 H19 H H19 N N N 0 -1.024 -1.869 -0.4
51 H20 H H20 N N N 0 -3.713 0.243 -1.737
52 H21 H H21 N N N 0 -5.957 0.16 1.899
53 H22 H H22 N N N 0 -4.081 -0.965 3.026
54 H23 H H23 N N N 0 -2.029 -1.494 1.774
55 H24 H H24 N N N 0 -6.913 1.349 1.175
56 H25 H H25 N N N 0 -8.894 2.401 0.119
57 H26 H H26 N N N 0 -7.388 3.156 -0.455
58 H27 H H27 N N N 0 -8.253 1.995 -1.49
59 H28 H H28 N N N 0 -7.443 -0.997 0.573
60 H29 H H29 N N N 0 -8.927 -0.024 0.719
61 H30 H H30 N N N 0 -8.285 -0.431 -0.89
62 H31 H H31 N N N 0 5.724 3.864 0.116
63 H32 H H32 N N N 0 6.12 2.538 -1.004
64 H33 H H33 N N N 0 4.976 3.809 -1.499



0UQ : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C22 C21 C C sing 1.53 N N
2 C14 C15 C C sing 1.51 N N
3 C14 N1 C N sing 1.47 N N
4 C21 C23 C C sing 1.53 N N
5 C21 O1 C O sing 1.43 N N
6 C15 C16 C C doub 1.38 N Y
7 C15 C20 C C sing 1.38 N Y
8 C16 C17 C C sing 1.39 N Y
9 C20 C19 C C doub 1.38 N Y
10 C17 O1 C O sing 1.36 N N
11 C17 C18 C C doub 1.39 N Y
12 N1 C2 N C sing 1.47 N N
13 N1 C3 N C sing 1.47 N N
14 C6 C3 C C sing 1.53 N N
15 C19 C18 C C sing 1.38 N Y
16 C2 C1 C C sing 1.53 N N
17 C3 C4 C C sing 1.53 N N
18 C1 C5 C C sing 1.53 N N
19 C4 C5 C C sing 1.53 N N
20 C5 C7 C C sing 1.53 N N
21 C5 N2 C N sing 1.47 N N
22 C7 N3 C N sing 1.47 N N
23 C9 C10 C C doub 1.38 N Y
24 C9 C8 C C sing 1.39 N Y
25 C10 C11 C C sing 1.38 N Y
26 C8 N2 C N sing 1.4 N N
27 C8 C13 C C doub 1.39 N Y
28 N2 S1 N S sing 1.67 N N
29 C11 C12 C C doub 1.39 N Y
30 C13 C12 C C sing 1.38 N Y
31 C12 F1 C F sing 1.35 N N
32 N3 S1 N S sing 1.67 N N
33 N3 C24 N C sing 1.46 N N
34 S1 O3 S O doub 1.42 N N
35 S1 O2 S O doub 1.42 N N
36 C1 H1 C H sing 1.09 N N
37 C1 H2 C H sing 1.09 N N
38 C2 H3 C H sing 1.09 N N
39 C2 H4 C H sing 1.09 N N
40 C3 H6 C H sing 1.09 N N
41 C4 H7 C H sing 1.09 N N
42 C4 H8 C H sing 1.09 N N
43 C6 H9 C H sing 1.09 N N
44 C6 H10 C H sing 1.09 N N
45 C6 H11 C H sing 1.09 N N
46 C7 H12 C H sing 1.09 N N
47 C7 H13 C H sing 1.09 N N
48 C9 H14 C H sing 1.08 N N
49 C10 H15 C H sing 1.08 N N
50 C11 H16 C H sing 1.08 N N
51 C13 H17 C H sing 1.08 N N
52 C14 H18 C H sing 1.09 N N
53 C14 H19 C H sing 1.09 N N
54 C16 H20 C H sing 1.08 N N
55 C18 H21 C H sing 1.08 N N
56 C19 H22 C H sing 1.08 N N
57 C20 H23 C H sing 1.08 N N
58 C21 H24 C H sing 1.09 N N
59 C22 H25 C H sing 1.09 N N
60 C22 H26 C H sing 1.09 N N
61 C22 H27 C H sing 1.09 N N
62 C23 H28 C H sing 1.09 N N
63 C23 H29 C H sing 1.09 N N
64 C23 H30 C H sing 1.09 N N
65 C24 H31 C H sing 1.09 N N
66 C24 H32 C H sing 1.09 N N
67 C24 H33 C H sing 1.09 N N



0UQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0UQ 4fm8 Open in New Window Bound ligand 1 1