Chemical Components in the PDB

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G55 : Summary

Code

G55

One-letter code

X

Molecule name

(5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate

Systematic names

ProgramVersionName
ACDLabs 10.04 (5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
OpenEye OEToolkits 1.5.0 [(5R)-1,3-dioxepan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]carbamate

Formula

C27 H38 N2 O8 S

Formal charge

0

Molecular weight

550.664 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COCOCC2)Cc3ccccc3
SMILES CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCOCOC3
SMILES OpenEye OEToolkits 1.5.0 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOCOC2)O)S(=O)(=O)c3ccc(cc3)OC
Canonical SMILES CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3CCOCOC3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2CCOCOC2)O)S(=O)(=O)c3ccc(cc3)OC

IUPAC InChI

InChI=1S/C27H38N2O8S/c1-20(2)16-29(38(32,33)24-11-9-22(34-3)10-12-24)17-26(30)25(15-21-7-5-4-6-8-21)28-27(31)37-23-13-14-35-19-36-18-23/h4-12,20,23,25-26,30H,13-19H2,1-3H3,(H,28,31)/t23-,25+,26-/m1/s1

IUPAC InChI key

LEJNWIFUYPPOMU-DMTNHVFBSA-N
G55

wwPDB Information

Atom count

76 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



G55 : Atoms of Molecule

Total Number of Atoms: 76
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C2 N Y N 0 3.246 -4.036 0.134
2 O39 O O39 N N N 0 2.981 -5.301 0.553
3 C40 C C40 N N N 0 3.926 -5.902 1.44
4 C3 C C3 N Y N 0 2.371 -3.392 -0.729
5 C4 C C4 N Y N 0 2.642 -2.105 -1.153
6 C5 C C5 N Y N 0 3.785 -1.46 -0.719
7 C6 C C6 N Y N 0 4.659 -2.1 0.141
8 C7 C C7 N Y N 0 4.39 -3.384 0.572
9 S8 S S8 N N N 0 4.129 0.181 -1.262
10 O9 O O9 N N N 0 5.533 0.359 -1.137
11 O10 O O10 N N N 0 3.429 0.353 -2.487
12 N11 N N11 N N N 0 3.428 1.214 -0.174
13 C12 C C12 N N N 0 4.186 1.674 0.992
14 C13 C C13 N N N 0 4.865 3.006 0.666
15 C14 C C14 N N N 0 3.8 4.079 0.435
16 C15 C C15 N N N 0 5.762 3.421 1.834
17 C16 C C16 N N N 0 2.05 1.668 -0.378
18 C17 C C17 R N N 0 1.094 0.758 0.395
19 O18 O O18 N N N 0 1.333 0.895 1.797
20 C19 C C19 S N N 0 -0.351 1.154 0.083
21 N20 N N20 N N N 0 -1.266 0.209 0.727
22 C21 C C21 N N N 0 -2.504 0.022 0.227
23 O22 O O22 N N N 0 -2.86 0.638 -0.758
24 O23 O O23 N N N 0 -3.345 -0.846 0.819
25 C24 C C24 R N N 0 -4.662 -0.997 0.226
26 C25 C C25 N N N 0 -4.617 -2.063 -0.78
27 O26 O O26 N N N 0 -5.903 -2.268 -1.4
28 C27 C C27 N N N 0 -6.765 -3.044 -0.618
29 O28 O O28 N N N 0 -7.656 -2.249 0.194
30 C29 C C29 N N N 0 -7.067 -1.077 0.804
31 C30 C C30 N N N 0 -5.683 -1.316 1.338
32 C32 C C32 N N N 0 -0.618 2.564 0.612
33 C33 C C33 N Y N 0 -3.082 2.74 1.018
34 C34 C C34 N Y N 0 -4.349 3.141 0.638
35 C35 C C35 N Y N 0 -4.534 3.806 -0.56
36 C36 C C36 N Y N 0 -3.451 4.069 -1.378
37 C37 C C37 N Y N 0 -2.184 3.667 -0.999
38 C38 C C38 N Y N 0 -2.0 3.003 0.199
39 H40 H H40 N N N 0 4.005 -5.304 2.347
40 H40A H H40A N N N 0 3.595 -6.909 1.696
41 H40B H H40B N N N 0 4.9 -5.953 0.953
42 H3 H H3 N N N 0 1.478 -3.896 -1.068
43 H4 H H4 N N N 0 1.961 -1.604 -1.824
44 H6 H H6 N N N 0 5.551 -1.593 0.478
45 H7 H H7 N N N 0 5.07 -3.882 1.247
46 H12 H H12 N N N 0 3.509 1.809 1.836
47 H12A H H12A N N N 0 4.943 0.933 1.249
48 H13 H H13 N N N 0 5.47 2.894 -0.234
49 H14 H H14 N N N 0 3.246 3.851 -0.476
50 H14A H H14A N N N 0 3.114 4.098 1.281
51 H14B H H14B N N N 0 4.28 5.052 0.334
52 H15 H H15 N N N 0 6.521 2.656 1.999
53 H15A H H15A N N N 0 6.246 4.369 1.602
54 H15B H H15B N N N 0 5.157 3.533 2.734
55 H16 H H16 N N N 0 1.948 2.692 -0.018
56 H16A H H16A N N N 0 1.809 1.631 -1.44
57 H17 H H17 N N N 0 1.258 -0.278 0.097
58 HO18 H HO18 N N N 0 1.205 1.793 2.132
59 H19 H H19 N N N 0 -0.508 1.135 -0.995
60 HN20 H HN20 N N N 0 -0.982 -0.283 1.513
61 H24 H H24 N N N 0 -4.944 -0.062 -0.258
62 H25 H H25 N N N 0 -3.891 -1.797 -1.548
63 H25A H H25A N N N 0 -4.302 -2.99 -0.3
64 H27 H H27 N N N 0 -7.36 -3.678 -1.275
65 H27A H H27A N N N 0 -6.169 -3.681 0.036
66 H29 H H29 N N N 0 -7.023 -0.28 0.061
67 H29A H H29A N N N 0 -7.707 -0.751 1.625
68 H30 H H30 N N N 0 -5.582 -2.359 1.638
69 H30A H H30A N N N 0 -5.504 -0.668 2.196
70 H32 H H32 N N N 0 -0.548 2.564 1.7
71 H32A H H32A N N N 0 0.12 3.253 0.201
72 H33 H H33 N N N 0 -2.937 2.225 1.956
73 H34 H H34 N N N 0 -5.195 2.936 1.278
74 H35 H H35 N N N 0 -5.524 4.119 -0.857
75 H36 H H36 N N N 0 -3.596 4.587 -2.315
76 H37 H H37 N N N 0 -1.339 3.872 -1.639



G55 : Chemical Bonds

Total Number of Bonds: 78
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 O39 C O sing 1.36 N N
2 C2 C3 C C doub 1.39 N Y
3 C2 C7 C C sing 1.39 N Y
4 O39 C40 O C sing 1.43 N N
5 C3 C4 C C sing 1.38 N Y
6 C4 C5 C C doub 1.38 N Y
7 C5 C6 C C sing 1.38 N Y
8 C5 S8 C S sing 1.76 N N
9 C6 C7 C C doub 1.38 N Y
10 S8 O9 S O doub 1.42 N N
11 S8 O10 S O doub 1.42 N N
12 S8 N11 S N sing 1.66 N N
13 N11 C12 N C sing 1.46 N N
14 N11 C16 N C sing 1.47 N N
15 C12 C13 C C sing 1.53 N N
16 C13 C14 C C sing 1.53 N N
17 C13 C15 C C sing 1.53 N N
18 C16 C17 C C sing 1.53 N N
19 C17 O18 C O sing 1.43 N N
20 C17 C19 C C sing 1.53 N N
21 C19 N20 C N sing 1.46 N N
22 C19 C32 C C sing 1.53 N N
23 N20 C21 N C sing 1.35 N N
24 C21 O22 C O doub 1.22 N N
25 C21 O23 C O sing 1.35 N N
26 O23 C24 O C sing 1.45 N N
27 C24 C25 C C sing 1.47 N N
28 C24 C30 C C sing 1.54 N N
29 C25 O26 C O sing 1.44 N N
30 O26 C27 O C sing 1.4 N N
31 C27 O28 C O sing 1.44 N N
32 O28 C29 O C sing 1.45 N N
33 C29 C30 C C sing 1.5 N N
34 C32 C38 C C sing 1.51 N N
35 C33 C34 C C doub 1.38 N Y
36 C33 C38 C C sing 1.38 N Y
37 C34 C35 C C sing 1.38 N Y
38 C35 C36 C C doub 1.38 N Y
39 C36 C37 C C sing 1.38 N Y
40 C37 C38 C C doub 1.38 N Y
41 C40 H40 C H sing 1.09 N N
42 C40 H40A C H sing 1.09 N N
43 C40 H40B C H sing 1.09 N N
44 C3 H3 C H sing 1.08 N N
45 C4 H4 C H sing 1.08 N N
46 C6 H6 C H sing 1.08 N N
47 C7 H7 C H sing 1.08 N N
48 C12 H12 C H sing 1.09 N N
49 C12 H12A C H sing 1.09 N N
50 C13 H13 C H sing 1.09 N N
51 C14 H14 C H sing 1.09 N N
52 C14 H14A C H sing 1.09 N N
53 C14 H14B C H sing 1.09 N N
54 C15 H15 C H sing 1.09 N N
55 C15 H15A C H sing 1.09 N N
56 C15 H15B C H sing 1.09 N N
57 C16 H16 C H sing 1.09 N N
58 C16 H16A C H sing 1.09 N N
59 C17 H17 C H sing 1.09 N N
60 O18 HO18 O H sing 0.97 N N
61 C19 H19 C H sing 1.09 N N
62 N20 HN20 N H sing 0.97 N N
63 C24 H24 C H sing 1.09 N N
64 C25 H25 C H sing 1.09 N N
65 C25 H25A C H sing 1.09 N N
66 C27 H27 C H sing 1.09 N N
67 C27 H27A C H sing 1.09 N N
68 C29 H29 C H sing 1.09 N N
69 C29 H29A C H sing 1.09 N N
70 C30 H30 C H sing 1.09 N N
71 C30 H30A C H sing 1.09 N N
72 C32 H32 C H sing 1.09 N N
73 C32 H32A C H sing 1.09 N N
74 C33 H33 C H sing 1.08 N N
75 C34 H34 C H sing 1.08 N N
76 C35 H35 C H sing 1.08 N N
77 C36 H36 C H sing 1.08 N N
78 C37 H37 C H sing 1.08 N N



G55 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
G55 3djk Open in New Window Bound ligand 1 1