Chemical Components in the PDB

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0SA : Summary

Code

0SA

One-letter code

X

Molecule name

undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
OpenEye OEToolkits 1.7.6 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-undecylsulfanyl-oxan-3-yl]oxy-oxane-3,4,5-triol

Formula

C23 H44 O10 S

Formal charge

0

Molecular weight

512.654 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S(CCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
SMILES CACTVS 3.370 CCCCCCCCCCCS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

IUPAC InChI

InChI=1S/C23H44O10S/c1-2-3-4-5-6-7-8-9-10-11-34-23-20(30)18(28)21(15(13-25)32-23)33-22-19(29)17(27)16(26)14(12-24)31-22/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23+/m1/s1

IUPAC InChI key

SQISXDUZDUDUNY-GNKAUAAYSA-N
0SA

wwPDB Information

Atom count

78 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-18

Last modified at

2012-09-21

Status

Released

Obsoleted

Not Assigned



0SA : 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 CL C CL N N N 0 14.45 2.013 -0.714
2 CK C CK N N N 0 13.42 1.145 0.012
3 CJ C CJ N N N 0 12.034 1.39 -0.587
4 CI C CI N N N 0 11.004 0.522 0.139
5 CH C CH N N N 0 9.618 0.767 -0.46
6 CG C CG N N N 0 8.588 -0.101 0.266
7 CF C CF N N N 0 7.201 0.144 -0.333
8 CD C CD N N N 0 6.172 -0.724 0.393
9 CC C CC N N N 0 4.785 -0.479 -0.206
10 CB C CB N N N 0 3.755 -1.347 0.521
11 CA C CA N N N 0 2.369 -1.102 -0.079
12 S1' S S1' N N N 0 1.148 -2.131 0.783
13 C1' C C1' S N N 0 -0.405 -1.708 -0.055
14 C2' C C2' R N N 0 -1.531 -2.596 0.481
15 O2' O O2' N N N 0 -1.244 -3.963 0.182
16 C3' C C3' R N N 0 -2.85 -2.192 -0.187
17 O3' O O3' N N N 0 -3.919 -2.966 0.36
18 O5' O O5' N N N 0 -0.722 -0.337 0.193
19 C5' C C5' R N N 0 -1.92 0.11 -0.445
20 C6' C C6' N N N 0 -2.142 1.591 -0.134
21 O6' O O6' N N N 0 -1.083 2.362 -0.705
22 C4' C C4' S N N 0 -3.108 -0.705 0.074
23 O1 O O1 N N N 0 -4.298 -0.3 -0.605
24 C1 C C1 R N N 0 -5.499 -0.55 0.128
25 O5 O O5 N N N 0 -5.595 0.373 1.215
26 C5 C C5 R N N 0 -5.598 1.745 0.816
27 C6 C C6 N N N 0 -5.675 2.637 2.057
28 O6 O O6 N N N 0 -4.489 2.473 2.836
29 C4 C C4 S N N 0 -6.81 2.012 -0.08
30 O4 O O4 N N N 0 -6.784 3.369 -0.528
31 C3 C C3 S N N 0 -6.757 1.073 -1.29
32 O3 O O3 N N N 0 -7.923 1.264 -2.095
33 C2 C C2 R N N 0 -6.707 -0.376 -0.796
34 O2 O O2 N N N 0 -6.584 -1.258 -1.914
35 H1 H H1 N N N 0 15.438 1.839 -0.287
36 H2 H H2 N N N 0 14.461 1.754 -1.773
37 H3 H H3 N N N 0 14.185 3.064 -0.6
38 H4 H H4 N N N 0 13.685 0.094 -0.102
39 H5 H H5 N N N 0 13.409 1.404 1.071
40 H6 H H6 N N N 0 11.769 2.441 -0.473
41 H7 H H7 N N N 0 12.045 1.131 -1.646
42 H8 H H8 N N N 0 11.269 -0.529 0.025
43 H9 H H9 N N N 0 10.993 0.781 1.198
44 H10 H H10 N N N 0 9.352 1.818 -0.346
45 H11 H H11 N N N 0 9.628 0.508 -1.519
46 H12 H H12 N N N 0 8.853 -1.152 0.152
47 H13 H H13 N N N 0 8.577 0.158 1.325
48 H14 H H14 N N N 0 6.936 1.195 -0.219
49 H15 H H15 N N N 0 7.212 -0.115 -1.392
50 H16 H H16 N N N 0 6.436 -1.775 0.279
51 H17 H H17 N N N 0 6.16 -0.465 1.452
52 H21 H H21 N N N 0 3.744 -1.088 1.579
53 H18 H H18 N N N 0 4.52 0.572 -0.091
54 H19 H H19 N N N 0 4.796 -0.738 -1.265
55 H20 H H20 N N N 0 4.02 -2.398 0.406
56 H22 H H22 N N N 0 2.104 -0.051 0.036
57 H23 H H23 N N N 0 2.38 -1.361 -1.138
58 H24 H H24 N N N 0 -0.295 -1.868 -1.127
59 H25 H H25 N N N 0 -1.615 -2.467 1.56
60 H26 H H26 N N N 0 -0.419 -4.286 0.57
61 H27 H H27 N N N 0 -2.784 -2.369 -1.261
62 H28 H H28 N N N 0 -3.818 -3.92 0.237
63 H29 H H29 N N N 0 -1.83 -0.026 -1.523
64 H30 H H30 N N N 0 -3.094 1.912 -0.558
65 H31 H H31 N N N 0 -2.158 1.737 0.946
66 H32 H H32 N N N 0 -1.159 3.313 -0.546
67 H33 H H33 N N N 0 -3.223 -0.538 1.145
68 H34 H H34 N N N 0 -5.482 -1.568 0.517
69 H35 H H35 N N N 0 -4.683 1.966 0.266
70 H36 H H36 N N N 0 -5.767 3.679 1.75
71 H37 H H37 N N N 0 -6.543 2.356 2.653
72 H38 H H38 N N N 0 -4.469 3.01 3.64
73 H39 H H39 N N N 0 -7.726 1.83 0.482
74 H40 H H40 N N N 0 -7.524 3.608 -1.102
75 H41 H H41 N N N 0 -5.867 1.289 -1.881
76 H42 H H42 N N N 0 -7.955 0.7 -2.879
77 H43 H H43 N N N 0 -7.621 -0.606 -0.248
78 H44 H H44 N N N 0 -6.542 -2.193 -1.674



0SA : Chemical Bonds

Total Number of Bonds: 79
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL CK C C sing 1.53 N N
2 CK CJ C C sing 1.53 N N
3 CJ CI C C sing 1.53 N N
4 CI CH C C sing 1.53 N N
5 CH CG C C sing 1.53 N N
6 CG CF C C sing 1.53 N N
7 CF CD C C sing 1.53 N N
8 CD CC C C sing 1.53 N N
9 CC CB C C sing 1.53 N N
10 CA CB C C sing 1.53 N N
11 CA S1' C S sing 1.81 N N
12 S1' C1' S C sing 1.81 N N
13 O2' C2' O C sing 1.43 N N
14 C1' C2' C C sing 1.53 N N
15 C1' O5' C O sing 1.43 N N
16 C2' C3' C C sing 1.53 N N
17 O5' C5' O C sing 1.43 N N
18 O6' C6' O C sing 1.43 N N
19 C5' C6' C C sing 1.53 N N
20 C5' C4' C C sing 1.53 N N
21 C3' O3' C O sing 1.43 N N
22 C3' C4' C C sing 1.53 N N
23 C4' O1 C O sing 1.43 N N
24 O1 C1 O C sing 1.43 N N
25 O6 C6 O C sing 1.43 N N
26 C1 O5 C O sing 1.43 N N
27 C1 C2 C C sing 1.53 N N
28 O5 C5 O C sing 1.43 N N
29 C6 C5 C C sing 1.53 N N
30 C5 C4 C C sing 1.53 N N
31 O2 C2 O C sing 1.43 N N
32 C2 C3 C C sing 1.53 N N
33 C4 C3 C C sing 1.53 N N
34 C4 O4 C O sing 1.43 N N
35 C3 O3 C O sing 1.43 N N
36 CL H1 C H sing 1.09 N N
37 CL H2 C H sing 1.09 N N
38 CL H3 C H sing 1.09 N N
39 CK H4 C H sing 1.09 N N
40 CK H5 C H sing 1.09 N N
41 CJ H6 C H sing 1.09 N N
42 CJ H7 C H sing 1.09 N N
43 CI H8 C H sing 1.09 N N
44 CI H9 C H sing 1.09 N N
45 CH H10 C H sing 1.09 N N
46 CH H11 C H sing 1.09 N N
47 CG H12 C H sing 1.09 N N
48 CG H13 C H sing 1.09 N N
49 CF H14 C H sing 1.09 N N
50 CF H15 C H sing 1.09 N N
51 CD H16 C H sing 1.09 N N
52 CD H17 C H sing 1.09 N N
53 CC H18 C H sing 1.09 N N
54 CC H19 C H sing 1.09 N N
55 CB H20 C H sing 1.09 N N
56 CB H21 C H sing 1.09 N N
57 CA H22 C H sing 1.09 N N
58 CA H23 C H sing 1.09 N N
59 C1' H24 C H sing 1.09 N N
60 C2' H25 C H sing 1.09 N N
61 O2' H26 O H sing 0.97 N N
62 C3' H27 C H sing 1.09 N N
63 O3' H28 O H sing 0.97 N N
64 C5' H29 C H sing 1.09 N N
65 C6' H30 C H sing 1.09 N N
66 C6' H31 C H sing 1.09 N N
67 O6' H32 O H sing 0.97 N N
68 C4' H33 C H sing 1.09 N N
69 C1 H34 C H sing 1.09 N N
70 C5 H35 C H sing 1.09 N N
71 C6 H36 C H sing 1.09 N N
72 C6 H37 C H sing 1.09 N N
73 O6 H38 O H sing 0.97 N N
74 C4 H39 C H sing 1.09 N N
75 O4 H40 O H sing 0.97 N N
76 C3 H41 C H sing 1.09 N N
77 O3 H42 O H sing 0.97 N N
78 C2 H43 C H sing 1.09 N N
79 O2 H44 O H sing 0.97 N N



0SA : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0SA 4f4c Open in New Window Bound ligand 2 1