![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
VJ4 : Summary
Code ![](/pdbe/static/images/help.png)
|
VJ4
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-alpha-D-glucopyranose
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C22 H44 N O11 P
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
529.559 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
N(C(CC(OC(=O)CCCC)CCCCCCCC)O)C1C(OC(C(OP(O)(=O)O)C1O)CO)O |
SMILES
|
CACTVS |
3.385 |
CCCCCCCC[CH](C[CH](O)N[CH]1[CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCCCCCCC(CC(NC1C(C(C(OC1O)CO)OP(=O)(O)O)O)O)OC(=O)CCCC |
Canonical SMILES
|
CACTVS |
3.385 |
CCCCCCCC[C@H](C[C@H](O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1O)OC(=O)CCCC |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCCCCCC[C@H](C[C@@H](N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OP(=O)(O)O)O)O)OC(=O)CCCC |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H44NO11P/c1-3-5-7-8-9-10-11-15(32-18(26)12-6-4-2)13-17(25)23-19-20(27)21(34-35(29,30)31)16(14-24)33-22(19)28/h15-17,19-25,27-28H,3-14H2,1-2H3,(H2,29,30,31)/t15-,16-,17+,19-,20-,21-,22-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IXXWGAPLUMTSOK-GHZJMGJXSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
79 (35 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Saccharide
|
Type description ![](/pdbe/static/images/help.png)
|
D-saccharide
|
Type code ![](/pdbe/static/images/help.png)
|
ATOMS
|
Is modified ![](/pdbe/static/images/help.png)
|
Yes
|
Standard parent ![](/pdbe/static/images/help.png)
|
GCS
|
Defined at ![](/pdbe/static/images/help.png)
|
2020-08-13
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-08-21
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
VJ4 : Atoms of Molecule
Total Number of Atoms: 79
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N2 |
N |
N1 |
N |
N |
N |
0 |
1.391 |
1.657 |
0.042 |
2 |
P1 |
P |
P1 |
N |
N |
N |
0 |
7.344 |
0.501 |
0.831 |
3 |
O6 |
O |
O1 |
N |
N |
N |
0 |
5.605 |
-1.991 |
-3.163 |
4 |
O10 |
O |
O2 |
N |
N |
N |
0 |
-3.542 |
-0.994 |
1.461 |
5 |
O11 |
O |
O3 |
N |
N |
N |
0 |
-2.286 |
-0.415 |
-0.262 |
6 |
C13 |
C |
C1 |
S |
N |
N |
0 |
0.145 |
1.045 |
0.522 |
7 |
O4 |
O |
O4 |
N |
N |
N |
0 |
6.192 |
0.904 |
-0.22 |
8 |
C14 |
C |
C2 |
N |
N |
N |
0 |
-1.045 |
1.68 |
-0.2 |
9 |
O5 |
O |
O5 |
N |
N |
N |
0 |
3.384 |
-0.955 |
-1.663 |
10 |
C15 |
C |
C3 |
R |
N |
N |
0 |
-2.332 |
0.958 |
0.207 |
11 |
O9 |
O |
O6 |
N |
N |
N |
0 |
7.612 |
-0.951 |
0.737 |
12 |
C16 |
C |
C4 |
N |
N |
N |
0 |
-3.534 |
1.67 |
-0.416 |
13 |
O7 |
O |
O7 |
N |
N |
N |
0 |
8.689 |
1.318 |
0.491 |
14 |
C17 |
C |
C5 |
N |
N |
N |
0 |
-4.826 |
1.025 |
0.09 |
15 |
O8 |
O |
O8 |
N |
N |
N |
0 |
6.86 |
0.863 |
2.323 |
16 |
C18 |
C |
C6 |
N |
N |
N |
0 |
-6.029 |
1.737 |
-0.533 |
17 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-7.321 |
1.093 |
-0.027 |
18 |
C10 |
C |
C10 |
N |
N |
N |
0 |
-11.019 |
1.871 |
-0.767 |
19 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-8.524 |
1.804 |
-0.65 |
20 |
C9 |
C |
C9 |
N |
N |
N |
0 |
-9.816 |
1.16 |
-0.144 |
21 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-12.311 |
1.227 |
-0.261 |
22 |
O2 |
O |
O9 |
N |
N |
N |
0 |
0.02 |
1.261 |
1.929 |
23 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-2.945 |
-1.33 |
0.466 |
24 |
C21 |
C |
C13 |
N |
N |
N |
0 |
-2.942 |
-2.776 |
0.041 |
25 |
C31 |
C |
C14 |
N |
N |
N |
0 |
-3.761 |
-3.602 |
1.035 |
26 |
C41 |
C |
C15 |
N |
N |
N |
0 |
-3.758 |
-5.069 |
0.603 |
27 |
C51 |
C |
C16 |
N |
N |
N |
0 |
-4.578 |
-5.895 |
1.597 |
28 |
O3 |
O |
O10 |
N |
N |
N |
0 |
3.974 |
1.879 |
1.301 |
29 |
C1 |
C |
C17 |
R |
N |
N |
0 |
2.321 |
-0.015 |
-1.489 |
30 |
C2 |
C |
C18 |
R |
N |
N |
0 |
2.447 |
0.648 |
-0.115 |
31 |
C3 |
C |
C19 |
R |
N |
N |
0 |
3.819 |
1.321 |
-0.005 |
32 |
C4 |
C |
C20 |
S |
N |
N |
0 |
4.91 |
0.273 |
-0.248 |
33 |
C5 |
C |
C21 |
R |
N |
N |
0 |
4.689 |
-0.375 |
-1.617 |
34 |
C6 |
C |
C22 |
N |
N |
N |
0 |
5.739 |
-1.465 |
-1.841 |
35 |
HN21 |
H |
H1 |
N |
N |
N |
0 |
1.69 |
2.4 |
0.656 |
36 |
HO6 |
H |
H3 |
N |
N |
N |
0 |
6.241 |
-2.688 |
-3.375 |
37 |
H37 |
H |
H4 |
N |
N |
N |
0 |
0.165 |
-0.025 |
0.319 |
38 |
H38 |
H |
H5 |
N |
N |
N |
0 |
-1.117 |
2.732 |
0.073 |
39 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-0.905 |
1.593 |
-1.278 |
40 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-2.426 |
0.968 |
1.293 |
41 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.519 |
2.723 |
-0.135 |
42 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-3.486 |
1.582 |
-1.502 |
43 |
H10 |
H |
H10 |
N |
N |
N |
0 |
9.427 |
1.125 |
1.085 |
44 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-4.842 |
-0.028 |
-0.191 |
45 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-4.875 |
1.113 |
1.175 |
46 |
H13 |
H |
H13 |
N |
N |
N |
0 |
6.666 |
1.8 |
2.457 |
47 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-6.014 |
2.79 |
-0.252 |
48 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-5.981 |
1.65 |
-1.618 |
49 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-7.337 |
0.04 |
-0.308 |
50 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-7.37 |
1.18 |
1.059 |
51 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-8.509 |
2.857 |
-0.369 |
52 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-8.476 |
1.717 |
-1.735 |
53 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-9.831 |
0.107 |
-0.425 |
54 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-9.865 |
1.247 |
0.942 |
55 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-11.004 |
2.924 |
-0.486 |
56 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-10.97 |
1.784 |
-1.852 |
57 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-12.326 |
0.174 |
-0.542 |
58 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-12.36 |
1.314 |
0.825 |
59 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-13.168 |
1.734 |
-0.705 |
60 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-0.004 |
2.194 |
2.183 |
61 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-3.381 |
-2.864 |
-0.953 |
62 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-1.917 |
-3.146 |
0.019 |
63 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-3.322 |
-3.514 |
2.028 |
64 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-4.786 |
-3.231 |
1.056 |
65 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-4.197 |
-5.157 |
-0.391 |
66 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-2.733 |
-5.439 |
0.581 |
67 |
H34 |
H |
H34 |
N |
N |
N |
0 |
-5.603 |
-5.525 |
1.619 |
68 |
H35 |
H |
H35 |
N |
N |
N |
0 |
-4.576 |
-6.941 |
1.29 |
69 |
H36 |
H |
H36 |
N |
N |
N |
0 |
-4.139 |
-5.807 |
2.591 |
70 |
HO3 |
H |
H37 |
N |
N |
N |
0 |
4.823 |
2.322 |
1.441 |
71 |
H1 |
H |
H38 |
N |
N |
N |
0 |
2.379 |
0.747 |
-2.267 |
72 |
H2 |
H |
H40 |
N |
N |
N |
0 |
2.348 |
-0.108 |
0.664 |
73 |
H3 |
H |
H41 |
N |
N |
N |
0 |
3.898 |
2.111 |
-0.752 |
74 |
H4 |
H |
H42 |
N |
N |
N |
0 |
4.862 |
-0.489 |
0.53 |
75 |
H5 |
H |
H43 |
N |
N |
N |
0 |
4.778 |
0.382 |
-2.396 |
76 |
H61 |
H |
H44 |
N |
N |
N |
0 |
5.594 |
-2.265 |
-1.115 |
77 |
H62 |
H |
H45 |
N |
N |
N |
0 |
6.735 |
-1.04 |
-1.718 |
78 |
O1 |
O |
O11 |
N |
N |
Y |
0 |
1.066 |
-0.692 |
-1.578 |
79 |
H39 |
H |
H39 |
N |
N |
N |
0 |
0.918 |
-1.137 |
-2.424 |
VJ4 : Chemical Bonds
Total Number of Bonds: 79
VJ4 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
VJ4 |
6xlp ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723922107769) |
s
|
1 |
1 |
|