Chemical Components in the PDB

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0GU : Summary

Code

0GU

One-letter code

X

Molecule name

(3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
OpenEye OEToolkits 1.7.6 (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-1,1-bis(oxidanylidene)-5-[[4',4',7-tris(fluoranyl)spiro[1,2-dihydroindole-3,1'-cyclohexane]-5-yl]methyl]thian-4-ol

Formula

C30 H39 F3 N2 O3 S

Formal charge

0

Molecular weight

564.702 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc5cc3c(NCC34CCC(F)(F)CC4)c(F)c5
SMILES CACTVS 3.370 CC(C)(C)c1cccc(CN[CH]2C[S](=O)(=O)C[CH](Cc3cc(F)c4NCC5(CCC(F)(F)CC5)c4c3)[CH]2O)c1
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cccc(c1)CNC2CS(=O)(=O)CC(C2O)Cc3cc4c(c(c3)F)NCC45CCC(CC5)(F)F
Canonical SMILES CACTVS 3.370 CC(C)(C)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3cc(F)c4NCC5(CCC(F)(F)CC5)c4c3)[C@@H]2O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3cc4c(c(c3)F)NCC45CCC(CC5)(F)F

IUPAC InChI

InChI=1S/C30H39F3N2O3S/c1-28(2,3)22-6-4-5-19(12-22)15-34-25-17-39(37,38)16-21(27(25)36)11-20-13-23-26(24(31)14-20)35-18-29(23)7-9-30(32,33)10-8-29/h4-6,12-14,21,25,27,34-36H,7-11,15-18H2,1-3H3/t21-,25+,27+/m1/s1

IUPAC InChI key

YSVPVGYQIWTLEZ-UDZXTKBFSA-N
0GU

wwPDB Information

Atom count

78 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-13

Last modified at

2012-11-16

Status

Released

Obsoleted

Not Assigned



0GU : Atoms of Molecule

Total Number of Atoms: 78
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F1 F F1 N N N 0 5.915 -2.549 -2.026
2 C2 C C2 N N N 0 6.973 -1.692 -1.704
3 C3 C C3 N N N 0 6.807 -0.371 -2.459
4 C6 C C6 N N N 0 5.474 0.273 -2.069
5 C9 C C9 N N N 0 5.445 0.516 -0.565
6 C10 C C10 N N N 0 6.524 1.541 -0.167
7 N13 N N13 N N N 0 5.86 2.302 0.915
8 C15 C C15 N Y N 0 4.475 2.231 0.706
9 C16 C C16 N Y N 0 4.155 1.189 -0.158
10 C17 C C17 N Y N 0 2.84 0.937 -0.491
11 C19 C C19 N Y N 0 1.828 1.724 0.028
12 C20 C C20 N Y N 0 2.135 2.766 0.883
13 C22 C C22 N Y N 0 3.449 3.022 1.223
14 F23 F F23 N N N 0 3.742 4.042 2.06
15 C24 C C24 N N N 0 0.393 1.446 -0.338
16 C27 C C27 S N N 0 -0.208 0.46 0.665
17 C29 C C29 S N N 0 -1.694 0.28 0.37
18 C31 C C31 R N N 0 -2.375 -0.496 1.495
19 C33 C C33 N N N 0 -1.912 -1.954 1.48
20 S36 S S36 N N N 0 -0.129 -2.012 1.822
21 C37 C C37 N N N 0 0.513 -0.885 0.549
22 O40 O O40 N N N 0 0.108 -1.438 3.101
23 O41 O O41 N N N 0 0.344 -3.324 1.551
24 N42 N N42 N N N 0 -3.832 -0.447 1.308
25 C44 C C44 N N N 0 -4.225 -1.115 0.06
26 C47 C C47 N Y N 0 -5.722 -1.044 -0.098
27 C48 C C48 N Y N 0 -6.298 0.024 -0.759
28 C50 C C50 N Y N 0 -7.672 0.088 -0.903
29 C51 C C51 N Y N 0 -8.468 -0.916 -0.386
30 C53 C C53 N Y N 0 -7.892 -1.985 0.275
31 C55 C C55 N Y N 0 -6.518 -2.052 0.414
32 C57 C C57 N N N 0 -8.3 1.253 -1.623
33 C58 C C58 N N N 0 -7.943 2.553 -0.899
34 C62 C C62 N N N 0 -7.775 1.309 -3.059
35 C66 C C66 N N N 0 -9.82 1.081 -1.642
36 O70 O O70 N N N 0 -2.308 1.564 0.245
37 C72 C C72 N N N 0 5.64 -0.784 0.203
38 C75 C C75 N N N 0 6.972 -1.423 -0.198
39 F78 F F78 N N N 0 8.184 -2.289 -2.07
40 H1 H H1 N N N 0 7.625 0.3 -2.201
41 H2 H H2 N N N 0 6.818 -0.563 -3.532
42 H3 H H3 N N N 0 5.364 1.223 -2.592
43 H4 H H4 N N N 0 4.655 -0.39 -2.345
44 H5 H H5 N N N 0 7.417 1.038 0.205
45 H6 H H6 N N N 0 6.767 2.193 -1.006
46 H7 H H7 N N N 0 6.108 1.934 1.821
47 H8 H H8 N N N 0 2.6 0.124 -1.16
48 H9 H H9 N N N 0 1.345 3.382 1.287
49 H10 H H10 N N N 0 -0.174 2.377 -0.317
50 H11 H H11 N N N 0 0.35 1.017 -1.339
51 H12 H H12 N N N 0 -0.084 0.851 1.675
52 H13 H H13 N N N 0 -1.811 -0.268 -0.565
53 H14 H H14 N N N 0 -2.118 -0.044 2.453
54 H15 H H15 N N N 0 -2.449 -2.515 2.245
55 H16 H H16 N N N 0 -2.109 -2.39 0.5
56 H17 H H17 N N N 0 0.336 -1.31 -0.439
57 H18 H H18 N N N 0 1.583 -0.74 0.699
58 H19 H H19 N N N 0 -4.311 -0.849 2.099
59 H21 H H21 N N N 0 -3.747 -0.617 -0.785
60 H22 H H22 N N N 0 -3.911 -2.158 0.091
61 H23 H H23 N N N 0 -5.675 0.809 -1.162
62 H24 H H24 N N N 0 -9.541 -0.865 -0.498
63 H25 H H25 N N N 0 -8.515 -2.769 0.68
64 H26 H H26 N N N 0 -6.068 -2.889 0.927
65 H27 H H27 N N N 0 -6.86 2.676 -0.885
66 H28 H H28 N N N 0 -8.398 3.396 -1.42
67 H29 H H29 N N N 0 -8.317 2.514 0.124
68 H30 H H30 N N N 0 -8.029 0.383 -3.575
69 H31 H H31 N N N 0 -8.229 2.151 -3.58
70 H32 H H32 N N N 0 -6.692 1.431 -3.045
71 H33 H H33 N N N 0 -10.194 1.042 -0.619
72 H34 H H34 N N N 0 -10.275 1.924 -2.163
73 H35 H H35 N N N 0 -10.074 0.155 -2.158
74 H36 H H36 N N N 0 -3.234 1.531 -0.034
75 H37 H H37 N N N 0 5.645 -0.576 1.273
76 H38 H H38 N N N 0 4.824 -1.469 -0.029
77 H39 H H39 N N N 0 7.1 -2.363 0.339
78 H40 H H40 N N N 0 7.789 -0.747 0.052



0GU : Chemical Bonds

Total Number of Bonds: 82
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F1 C2 F C sing 1.3991058 N N
2 F78 C2 F C sing 1.3988874 N N
3 C2 C3 C C sing 1.5305626 N N
4 C2 C75 C C sing 1.5298359 N N
5 C3 C6 C C sing 1.5309229 N N
6 C6 C9 C C sing 1.5237802 N N
7 C75 C72 C C sing 1.5307992 N N
8 C72 C9 C C sing 1.5224483 N N
9 C9 C16 C C sing 1.5108534 N N
10 C9 C10 C C sing 1.5405421 N N
11 C17 C16 C C doub 1.3797166 N Y
12 C17 C19 C C sing 1.3830669 N Y
13 C16 C15 C C sing 1.3909205 N Y
14 C24 C19 C C sing 1.5068063 N N
15 C24 C27 C C sing 1.5295117 N N
16 C37 C27 C C sing 1.5304646 N N
17 C37 S36 C S sing 1.8173667 N N
18 C29 O70 C O sing 1.4287326 N N
19 C29 C27 C C sing 1.5256543 N N
20 C29 C31 C C sing 1.5269454 N N
21 C10 N13 C N sing 1.4801152 N N
22 C19 C20 C C doub 1.382403 N Y
23 C33 C31 C C sing 1.5298228 N N
24 C33 S36 C S sing 1.8164297 N N
25 N42 C31 N C sing 1.4697684 N N
26 N42 C44 N C sing 1.4690735 N N
27 O41 S36 O S doub 1.4207442 N N
28 S36 O40 S O doub 1.4217898 N N
29 C15 N13 C N sing 1.4024789 N N
30 C15 C22 C C doub 1.3948642 N Y
31 C44 C47 C C sing 1.5069884 N N
32 C20 C22 C C sing 1.3812068 N Y
33 C22 F23 C F sing 1.3515983 N N
34 C47 C48 C C doub 1.3817818 N Y
35 C47 C55 C C sing 1.3826872 N Y
36 C48 C50 C C sing 1.3830068 N Y
37 C55 C53 C C doub 1.3826374 N Y
38 C66 C57 C C sing 1.5298187 N N
39 C50 C57 C C sing 1.5066549 N N
40 C50 C51 C C doub 1.3816371 N Y
41 C58 C57 C C sing 1.530237 N N
42 C57 C62 C C sing 1.5299859 N N
43 C53 C51 C C sing 1.3825549 N Y
44 C3 H1 C H sing 1.0890037 N N
45 C3 H2 C H sing 1.0900981 N N
46 C6 H3 C H sing 1.0900133 N N
47 C6 H4 C H sing 1.0892686 N N
48 C10 H5 C H sing 1.0903403 N N
49 C10 H6 C H sing 1.0899881 N N
50 N13 H7 N H sing 1.008843 N N
51 C17 H8 C H sing 1.079875 N N
52 C20 H9 C H sing 1.0801722 N N
53 C24 H10 C H sing 1.0902711 N N
54 C24 H11 C H sing 1.0899041 N N
55 C27 H12 C H sing 1.0901179 N N
56 C29 H13 C H sing 1.0900542 N N
57 C31 H14 C H sing 1.0900078 N N
58 C33 H15 C H sing 1.0900986 N N
59 C33 H16 C H sing 1.0905526 N N
60 C37 H17 C H sing 1.0899991 N N
61 C37 H18 C H sing 1.090149 N N
62 N42 H19 N H sing 1.0083283 N N
63 C44 H21 C H sing 1.0911063 N N
64 C44 H22 C H sing 1.0896816 N N
65 C48 H23 C H sing 1.080168 N N
66 C51 H24 C H sing 1.0800343 N N
67 C53 H25 C H sing 1.0801898 N N
68 C55 H26 C H sing 1.079925 N N
69 C58 H27 C H sing 1.0900522 N N
70 C58 H28 C H sing 1.0904655 N N
71 C58 H29 C H sing 1.0899202 N N
72 C62 H30 C H sing 1.0900679 N N
73 C62 H31 C H sing 1.0892755 N N
74 C62 H32 C H sing 1.08994 N N
75 C66 H33 C H sing 1.0899202 N N
76 C66 H34 C H sing 1.0904655 N N
77 C66 H35 C H sing 1.0900679 N N
78 O70 H36 O H sing 0.96768075 N N
79 C72 H37 C H sing 1.0900408 N N
80 C72 H38 C H sing 1.0903692 N N
81 C75 H39 C H sing 1.090116 N N
82 C75 H40 C H sing 1.0894792 N N



0GU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0GU 4d85 Open in New Window Bound ligand 1 1