Chemical Components in the PDB

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1E2 : Summary

Code

1E2

One-letter code

X

Molecule name

(2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta-D-glucopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta-D-glucopyranoside
OpenEye OEToolkits 1.7.6 [(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-oxidanyl-propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid

Formula

C11 H20 O11 S

Formal charge

0

Molecular weight

360.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)CC1OC(OCC(O)COC(=O)C)C(O)C(O)C1O
SMILES CACTVS 3.370 CC(=O)OC[CH](O)CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)O
Canonical SMILES CACTVS 3.370 CC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)O

IUPAC InChI

InChI=1S/C11H20O11S/c1-5(12)20-2-6(13)3-21-11-10(16)9(15)8(14)7(22-11)4-23(17,18)19/h6-11,13-16H,2-4H2,1H3,(H,17,18,19)/t6-,7-,8-,9+,10-,11-/m1/s1

IUPAC InChI key

GWOURQAWIHLHOD-MPVQUNCYSA-N
1E2

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-18

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned



1E2 : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 R N N 0 0.808 -1.384 0.321
2 C2 C C2 R N N 0 1.713 -2.554 -0.072
3 C23 C C23 N N N 0 -6.257 0.291 0.272
4 C24 C C24 N N N 0 -7.663 -0.083 -0.121
5 C3 C C3 S N N 0 3.15 -2.249 0.363
6 C4 C C4 S N N 0 3.595 -0.929 -0.275
7 C44 C C44 N N N 0 -1.475 -0.656 0.282
8 C45 C C45 S N N 0 -2.858 -1.027 -0.257
9 C46 C C46 N N N 0 -3.898 -0.047 0.288
10 C5 C C5 S N N 0 2.617 0.179 0.127
11 C6 C C6 N N N 0 3.021 1.488 -0.555
12 H1 H H1 N N N 0 1.681 -2.692 -1.153
13 H10 H H10 N N N 0 -3.846 -0.031 1.377
14 H11 H H11 N N N 0 -3.112 -2.039 0.058
15 H12 H H12 N N N 0 -2.627 -0.089 -2.037
16 H13 H H13 N N N 0 -1.184 0.32 -0.106
17 H14 H H14 N N N 0 -1.508 -0.618 1.371
18 H15 H H15 N N N 0 0.808 -1.273 1.406
19 H16 H H16 N N N 0 0.356 -3.998 0.347
20 H17 H H17 N N N 0 3.191 -2.161 1.449
21 H18 H H18 N N N 0 3.789 -4.169 0.301
22 H19 H H19 N N N 0 5.58 -1.257 -0.038
23 H2 H H2 N N N 0 3.602 -1.033 -1.36
24 H20 H H20 N N N 0 1.966 4.873 -0.492
25 H3 H H3 N N N 0 4.059 1.717 -0.316
26 H4 H H4 N N N 0 2.911 1.384 -1.635
27 H5 H H5 N N N 0 2.641 0.31 1.209
28 H6 H H6 N N N 0 -8.362 0.644 0.292
29 H7 H H7 N N N 0 -7.747 -0.092 -1.207
30 H8 H H8 N N N 0 -7.898 -1.074 0.269
31 H9 H H9 N N N 0 -3.696 0.951 -0.1
32 O10 O O10 N N N 0 -6.06 1.274 0.946
33 O2 O O2 N N N 0 1.262 -3.745 0.575
34 O3 O O3 N N N 0 4.014 -3.303 -0.066
35 O4 O O4 N N N 0 4.908 -0.597 0.182
36 O47 O O47 N N N 0 -2.845 -0.962 -1.685
37 O48 O O48 N N N 0 -5.225 -0.468 -0.127
38 O5 O O5 N N N 0 1.296 -0.183 -0.281
39 O6 O O6 N N N 0 -0.523 -1.637 -0.132
40 O7 O O7 N N N 0 2.219 3.115 1.402
41 O8 O O8 N N N 0 2.449 4.064 -0.708
42 O9 O O9 N N N 0 0.623 2.652 -0.431
43 S S S N N N 0 1.954 2.831 0.035



1E2 : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O7 S O S doub 1.42 N N
2 C6 S C S sing 1.81 N N
3 C6 C5 C C sing 1.53 N N
4 O9 S O S doub 1.42 N N
5 S O8 S O sing 1.52 N N
6 O4 C4 O C sing 1.43 N N
7 C4 C5 C C sing 1.53 N N
8 C4 C3 C C sing 1.53 N N
9 C5 O5 C O sing 1.43 N N
10 O5 C1 O C sing 1.43 N N
11 O3 C3 O C sing 1.43 N N
12 C3 C2 C C sing 1.53 N N
13 C1 C2 C C sing 1.53 N N
14 C1 O6 C O sing 1.43 N N
15 C2 O2 C O sing 1.43 N N
16 O6 C44 O C sing 1.43 N N
17 C24 C23 C C sing 1.51 N N
18 C44 C45 C C sing 1.53 N N
19 C23 O10 C O doub 1.21 N N
20 C23 O48 C O sing 1.34 N N
21 O47 C45 O C sing 1.43 N N
22 C45 C46 C C sing 1.53 N N
23 O48 C46 O C sing 1.45 N N
24 C2 H1 C H sing 1.09 N N
25 C4 H2 C H sing 1.09 N N
26 C6 H3 C H sing 1.09 N N
27 C6 H4 C H sing 1.09 N N
28 C5 H5 C H sing 1.09 N N
29 C24 H6 C H sing 1.09 N N
30 C24 H7 C H sing 1.09 N N
31 C24 H8 C H sing 1.09 N N
32 C46 H9 C H sing 1.09 N N
33 C46 H10 C H sing 1.09 N N
34 C45 H11 C H sing 1.09 N N
35 O47 H12 O H sing 0.97 N N
36 C44 H13 C H sing 1.09 N N
37 C44 H14 C H sing 1.09 N N
38 C1 H15 C H sing 1.09 N N
39 O2 H16 O H sing 0.97 N N
40 C3 H17 C H sing 1.09 N N
41 O3 H18 O H sing 0.97 N N
42 O4 H19 O H sing 0.97 N N
43 O8 H20 O H sing 0.97 N N



1E2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1E2 4i7z Open in New Window Bound ligand 1 1