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04N : Summary
Code ![](/pdbe/static/images/help.png)
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04N
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2-amino-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-glucopyranose
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C13 H17 N O5
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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267.278 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O1C(O)C(N)C(O)C2OC(OCC12)c3ccccc3 |
SMILES
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CACTVS |
3.385 |
N[CH]1[CH](O)O[CH]2CO[CH](O[CH]2[CH]1O)c3ccccc3 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc(cc1)C2OCC3C(O2)C(C(C(O3)O)N)O |
Canonical SMILES
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CACTVS |
3.385 |
N[C@H]1[C@@H](O)O[C@@H]2CO[C@H](O[C@H]2[C@@H]1O)c3ccccc3 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc(cc1)[C@@H]2OC[C@@H]3[C@@H](O2)[C@@H]([C@H]([C@H](O3)O)N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H17NO5/c14-9-10(15)11-8(18-12(9)16)6-17-13(19-11)7-4-2-1-3-5-7/h1-5,8-13,15-16H,6,14H2/t8-,9-,10-,11-,12+,13-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BIHZUORUPXZYTO-WXCVZDNMSA-N |
Is part of ![](/pdbe/static/images/help.png) |
ON0
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (19 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2012-07-26
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Last modified at ![](/pdbe/static/images/help.png)
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2014-09-05
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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04N : Atoms of Molecule
Total Number of Atoms: 36
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
S |
N |
N |
0 |
-3.595 |
-0.708 |
-0.222 |
2 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-3.541 |
-0.567 |
-1.643 |
3 |
C2 |
C |
C2 |
R |
N |
N |
0 |
-3.362 |
0.655 |
0.433 |
4 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-4.348 |
1.617 |
-0.078 |
5 |
C3 |
C |
C3 |
R |
N |
N |
0 |
-1.948 |
1.151 |
0.106 |
6 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-1.699 |
2.379 |
0.792 |
7 |
C4 |
C |
C4 |
S |
N |
N |
0 |
-0.946 |
0.092 |
0.566 |
8 |
O4 |
O |
O4 |
N |
N |
N |
0 |
0.391 |
0.472 |
0.24 |
9 |
C5 |
C |
C5 |
R |
N |
N |
0 |
-1.266 |
-1.228 |
-0.147 |
10 |
O5 |
O |
O5 |
N |
N |
N |
0 |
-2.588 |
-1.633 |
0.202 |
11 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-0.235 |
-2.273 |
0.284 |
12 |
O6 |
O |
O6 |
N |
N |
N |
0 |
1.072 |
-1.759 |
0.001 |
13 |
CAL |
C |
CAL |
N |
Y |
N |
0 |
5.248 |
0.803 |
-0.571 |
14 |
CAM |
C |
CAM |
N |
Y |
N |
0 |
5.097 |
-0.405 |
0.083 |
15 |
CAN |
C |
CAN |
N |
Y |
N |
0 |
4.141 |
1.589 |
-0.836 |
16 |
CAO |
C |
CAO |
N |
Y |
N |
0 |
3.839 |
-0.83 |
0.47 |
17 |
CAP |
C |
CAP |
N |
Y |
N |
0 |
2.884 |
1.164 |
-0.449 |
18 |
CBC |
C |
CBC |
N |
Y |
N |
0 |
2.733 |
-0.045 |
0.204 |
19 |
CBP |
C |
CBP |
R |
N |
N |
0 |
1.362 |
-0.508 |
0.625 |
20 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-4.576 |
-1.085 |
0.067 |
21 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-3.472 |
0.562 |
1.513 |
22 |
HN2 |
H |
HN2 |
N |
N |
N |
0 |
-5.288 |
1.315 |
0.128 |
23 |
HN2A |
H |
HN2A |
N |
N |
N |
0 |
-4.176 |
2.541 |
0.29 |
24 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.854 |
1.306 |
-0.969 |
25 |
HO3 |
H |
HO3 |
N |
N |
N |
0 |
-2.31 |
3.091 |
0.559 |
26 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.032 |
-0.046 |
1.643 |
27 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-1.204 |
-1.083 |
-1.225 |
28 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-0.331 |
-2.464 |
1.353 |
29 |
H6A |
H |
H6A |
N |
N |
N |
0 |
-0.395 |
-3.197 |
-0.271 |
30 |
HAL |
H |
HAL |
N |
N |
N |
0 |
6.231 |
1.137 |
-0.87 |
31 |
HAM |
H |
HAM |
N |
N |
N |
0 |
5.961 |
-1.019 |
0.289 |
32 |
HAN |
H |
HAN |
N |
N |
N |
0 |
4.259 |
2.533 |
-1.347 |
33 |
HAO |
H |
HAO |
N |
N |
N |
0 |
3.722 |
-1.774 |
0.98 |
34 |
HAP |
H |
HAP |
N |
N |
N |
0 |
2.02 |
1.777 |
-0.657 |
35 |
HBP |
H |
HBP |
N |
N |
N |
0 |
1.341 |
-0.63 |
1.708 |
36 |
H7 |
H |
H7 |
N |
N |
Y |
0 |
-3.68 |
-1.393 |
-2.126 |
04N : Chemical Bonds
Total Number of Bonds: 38
04N : Used in PDB Entries
Total Number of PDB Entries: 0
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
04N |
4b3m ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724312326435) |
Sub-component
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1 |
1 |
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