Chemical Components in the PDB

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6KK : Summary

Code

6KK

One-letter code

X

Molecule name

(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
OpenEye OEToolkits 2.0.4 [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(1-adamantyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate

Formula

C32 H48 N2 O8 S

Formal charge

0

Molecular weight

620.797 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2COC3OCCC23)=O)CC64CC5CC(C4)CC(C5)C6)CC(C)C)=O)OC
SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[CH]5CO[CH]6OCC[CH]56
SMILES OpenEye OEToolkits 2.0.4 CC(C)CN(CC(C(CC12CC3CC(C1)CC(C3)C2)NC(=O)OC4COC5C4CCO5)O)S(=O)(=O)c6ccc(cc6)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]5CO[C@H]6OCC[C@@H]56
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)CN(C[C@H]([C@H](CC12CC3CC(C1)CC(C3)C2)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)S(=O)(=O)c6ccc(cc6)OC

IUPAC InChI

InChI=1S/C32H48N2O8S/c1-20(2)17-34(43(37,38)25-6-4-24(39-3)5-7-25)18-28(35)27(16-32-13-21-10-22(14-32)12-23(11-21)15-32)33-31(36)42-29-19-41-30-26(29)8-9-40-30/h4-7,20-23,26-30,35H,8-19H2,1-3H3,(H,33,36)/t21-,22+,23-,26-,27-,28+,29-,30+,32-/m0/s1

IUPAC InChI key

ZMOFGDZIKIFMEU-JTPLMOPKSA-N
6KK

wwPDB Information

Atom count

91 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-22

Last modified at

2016-09-16

Status

Released

Obsoleted

Not Assigned



6KK : Atoms of Molecule

Total Number of Atoms: 91
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C1 N Y N 0 -7.067 -0.273 1.905
2 C3 C C2 N Y N 0 -7.206 -0.931 0.692
3 C4 C C3 N Y N 0 -6.094 -1.45 0.058
4 C5 C C4 N Y N 0 -4.843 -1.314 0.631
5 C6 C C5 N Y N 0 -4.702 -0.659 1.841
6 C7 C C6 N Y N 0 -5.811 -0.138 2.479
7 S8 S S1 N N N 0 -3.426 -1.977 -0.18
8 O9 O O1 N N N 0 -2.449 -2.191 0.829
9 O10 O O2 N N N 0 -3.9 -3.009 -1.035
10 N11 N N1 N N N 0 -2.826 -0.791 -1.167
11 C12 C C7 N N N 0 -3.363 -0.623 -2.52
12 C13 C C8 N N N 0 -4.029 0.75 -2.638
13 C14 C C9 N N N 0 -4.493 0.969 -4.079
14 C15 C C10 N N N 0 -5.235 0.814 -1.698
15 C16 C C11 N N N 0 -1.759 0.091 -0.688
16 C17 C C12 R N N 0 -0.404 -0.459 -1.135
17 O18 O O3 N N N 0 -0.319 -0.414 -2.561
18 C19 C C13 S N N 0 0.716 0.391 -0.531
19 N20 N N2 N N N 0 2.013 -0.204 -0.861
20 C21 C C14 N N N 0 2.828 -0.633 0.124
21 O22 O O4 N N N 0 2.466 -0.572 1.282
22 O23 O O5 N N N 0 4.043 -1.13 -0.176
23 C24 C C15 R N N 0 4.866 -1.574 0.935
24 C25 C C16 N N N 0 4.629 -3.069 1.214
25 O26 O O6 N N N 0 5.859 -3.756 0.942
26 C27 C C17 R N N 0 6.938 -2.818 1.113
27 O28 O O7 N N N 0 8.004 -3.173 0.221
28 C29 C C18 N N N 0 7.818 -2.547 -1.052
29 C30 C C19 N N N 0 6.533 -1.696 -0.972
30 C31 C C20 S N N 0 6.361 -1.475 0.568
31 C32 C C21 N N N 0 0.646 1.809 -1.102
32 C51 C C22 N N N 0 1.606 2.717 -0.333
33 C52 C C23 N N N 0 1.565 4.125 -0.93
34 C53 C C24 N N N 0 2.526 5.034 -0.16
35 C54 C C25 N N N 0 3.947 4.477 -0.263
36 C55 C C26 N N N 0 3.988 3.069 0.334
37 C56 C C27 N N N 0 3.569 3.126 1.804
38 C57 C C28 N N N 0 2.147 3.683 1.908
39 C58 C C29 N N N 0 1.186 2.774 1.138
40 C59 C C30 N N N 0 3.028 2.161 -0.436
41 C60 C C31 N N N 0 2.106 5.091 1.31
42 O39 O O8 N N N 0 -8.158 0.243 2.528
43 C40 C C32 N N N 0 -9.42 0.066 1.88
44 H1 H H1 N N N 0 -8.182 -1.038 0.244
45 H2 H H2 N N N 0 -6.201 -1.963 -0.886
46 H3 H H3 N N N 0 -3.724 -0.554 2.287
47 H4 H H4 N N N 0 -5.7 0.375 3.423
48 H5 H H5 N N N 0 -2.552 -0.696 -3.244
49 H6 H H6 N N N 0 -4.099 -1.402 -2.718
50 H7 H H7 N N N 0 -3.313 1.525 -2.365
51 H8 H H8 N N N 0 -5.209 0.193 -4.352
52 H9 H H9 N N N 0 -4.968 1.947 -4.163
53 H10 H H10 N N N 0 -3.634 0.923 -4.749
54 H11 H H11 N N N 0 -4.894 0.748 -0.665
55 H12 H H12 N N N 0 -5.762 1.756 -1.848
56 H13 H H13 N N N 0 -5.907 -0.017 -1.913
57 H14 H H14 N N N 0 -1.901 1.09 -1.1
58 H15 H H15 N N N 0 -1.79 0.14 0.401
59 H16 H H16 N N N 0 -0.3 -1.49 -0.797
60 H17 H H17 N N N 0 -0.403 0.475 -2.932
61 H18 H H18 N N N 0 0.599 0.43 0.552
62 H19 H H19 N N N 0 2.286 -0.29 -1.788
63 H20 H H20 N N N 0 4.652 -0.982 1.825
64 H21 H H21 N N N 0 4.349 -3.21 2.258
65 H22 H H22 N N N 0 3.84 -3.447 0.565
66 H23 H H23 N N N 0 7.268 -2.744 2.149
67 H24 H H24 N N N 0 8.671 -1.908 -1.278
68 H25 H H25 N N N 0 7.711 -3.307 -1.826
69 H26 H H26 N N N 0 6.667 -0.744 -1.486
70 H27 H H27 N N N 0 5.682 -2.241 -1.38
71 H28 H H28 N N N 0 6.846 -0.573 0.941
72 H29 H H29 N N N 0 0.928 1.791 -2.155
73 H30 H H30 N N N 0 -0.371 2.189 -1.005
74 H31 H H31 N N N 0 1.864 4.084 -1.977
75 H32 H H32 N N N 0 0.553 4.522 -0.856
76 H33 H H33 N N N 0 2.497 6.037 -0.585
77 H34 H H34 N N N 0 4.247 4.436 -1.31
78 H35 H H35 N N N 0 4.632 5.124 0.285
79 H36 H H36 N N N 0 5.001 2.672 0.26
80 H37 H H37 N N N 0 3.598 2.123 2.23
81 H38 H H38 N N N 0 4.253 3.773 2.353
82 H39 H H39 N N N 0 1.848 3.723 2.955
83 H40 H H40 N N N 0 0.174 3.171 1.211
84 H41 H H41 N N N 0 1.216 1.771 1.563
85 H42 H H42 N N N 0 3.057 1.157 -0.01
86 H46 H H46 N N N 0 -10.205 0.525 2.482
87 H43 H H43 N N N 0 3.327 2.12 -1.483
88 H44 H H44 N N N 0 2.791 5.738 1.859
89 H45 H H45 N N N 0 1.094 5.487 1.384
90 H47 H H47 N N N 0 -9.393 0.538 0.898
91 H48 H H48 N N N 0 -9.623 -0.998 1.767



6KK : Chemical Bonds

Total Number of Bonds: 96
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C56 C57 C C sing 1.53 N N
2 C56 C55 C C sing 1.53 N N
3 C57 C60 C C sing 1.53 N N
4 C57 C58 C C sing 1.53 N N
5 C60 C53 C C sing 1.53 N N
6 C55 C54 C C sing 1.53 N N
7 C55 C59 C C sing 1.53 N N
8 C58 C51 C C sing 1.53 N N
9 C54 C53 C C sing 1.53 N N
10 C53 C52 C C sing 1.53 N N
11 C59 C51 C C sing 1.53 N N
12 C3 C4 C C doub 1.38 N Y
13 C3 C2 C C sing 1.39 N Y
14 O39 C2 O C sing 1.36 N N
15 O39 C40 O C sing 1.43 N N
16 C51 C52 C C sing 1.53 N N
17 C51 C32 C C sing 1.53 N N
18 C4 C5 C C sing 1.38 N Y
19 O9 S8 O S doub 1.42 N N
20 C2 C7 C C doub 1.39 N Y
21 C5 C6 C C doub 1.38 N Y
22 C5 S8 C S sing 1.76 N N
23 C7 C6 C C sing 1.38 N Y
24 C32 C19 C C sing 1.53 N N
25 S8 O10 S O doub 1.42 N N
26 S8 N11 S N sing 1.66 N N
27 C30 C29 C C sing 1.54 N N
28 C30 C31 C C sing 1.57 N N
29 C19 N20 C N sing 1.46 N N
30 C19 C17 C C sing 1.53 N N
31 N11 C16 N C sing 1.46 N N
32 N11 C12 N C sing 1.47 N N
33 C29 O28 C O sing 1.43 N N
34 C16 C17 C C sing 1.53 N N
35 N20 C21 N C sing 1.35 N N
36 C17 O18 C O sing 1.43 N N
37 O22 C21 O C doub 1.21 N N
38 C21 O23 C O sing 1.35 N N
39 C12 C13 C C sing 1.53 N N
40 C31 C24 C C sing 1.54 N N
41 C31 C27 C C sing 1.56 N N
42 O28 C27 O C sing 1.43 N N
43 O23 C24 O C sing 1.45 N N
44 C24 C25 C C sing 1.54 N N
45 C27 O26 C O sing 1.44 N N
46 C14 C13 C C sing 1.53 N N
47 C13 C15 C C sing 1.53 N N
48 O26 C25 O C sing 1.43 N N
49 C3 H1 C H sing 1.08 N N
50 C4 H2 C H sing 1.08 N N
51 C6 H3 C H sing 1.08 N N
52 C7 H4 C H sing 1.08 N N
53 C12 H5 C H sing 1.09 N N
54 C12 H6 C H sing 1.09 N N
55 C13 H7 C H sing 1.09 N N
56 C14 H8 C H sing 1.09 N N
57 C14 H9 C H sing 1.09 N N
58 C14 H10 C H sing 1.09 N N
59 C15 H11 C H sing 1.09 N N
60 C15 H12 C H sing 1.09 N N
61 C15 H13 C H sing 1.09 N N
62 C16 H14 C H sing 1.09 N N
63 C16 H15 C H sing 1.09 N N
64 C17 H16 C H sing 1.09 N N
65 O18 H17 O H sing 0.97 N N
66 C19 H18 C H sing 1.09 N N
67 N20 H19 N H sing 0.97 N N
68 C24 H20 C H sing 1.09 N N
69 C25 H21 C H sing 1.09 N N
70 C25 H22 C H sing 1.09 N N
71 C27 H23 C H sing 1.09 N N
72 C29 H24 C H sing 1.09 N N
73 C29 H25 C H sing 1.09 N N
74 C30 H26 C H sing 1.09 N N
75 C30 H27 C H sing 1.09 N N
76 C31 H28 C H sing 1.09 N N
77 C32 H29 C H sing 1.09 N N
78 C32 H30 C H sing 1.09 N N
79 C52 H31 C H sing 1.09 N N
80 C52 H32 C H sing 1.09 N N
81 C53 H33 C H sing 1.09 N N
82 C54 H34 C H sing 1.09 N N
83 C54 H35 C H sing 1.09 N N
84 C55 H36 C H sing 1.09 N N
85 C56 H37 C H sing 1.09 N N
86 C56 H38 C H sing 1.09 N N
87 C57 H39 C H sing 1.09 N N
88 C58 H40 C H sing 1.09 N N
89 C58 H41 C H sing 1.09 N N
90 C59 H42 C H sing 1.09 N N
91 C59 H43 C H sing 1.09 N N
92 C60 H44 C H sing 1.09 N N
93 C60 H45 C H sing 1.09 N N
94 C40 H46 C H sing 1.09 N N
95 C40 H47 C H sing 1.09 N N
96 C40 H48 C H sing 1.09 N N



6KK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6KK 5jfp Open in New Window Bound ligand 1 1