![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
CGB : Summary
Code ![](/pdbe/static/images/help.png)
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CGB
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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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CALYSTEGINE B2
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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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C7 H13 N O4
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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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175.182 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 |
10.04 |
OC12NC(CC1)C(O)C(O)C2O |
SMILES
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CACTVS |
3.341 |
O[CH]1[CH](O)[CH](O)[C]2(O)CC[CH]1N2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C1CC2(C(C(C(C1N2)O)O)O)O |
Canonical SMILES
|
CACTVS |
3.341 |
O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FXFBVZOJVHCEDO-IBISWUOJSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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25 (12 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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2006-01-09
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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CGB : Atoms of Molecule
Total Number of Atoms: 25
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-2.741 |
-0.002 |
-0.471 |
2 |
C2 |
C |
C2 |
R |
N |
N |
0 |
-1.357 |
-0.211 |
-0.183 |
3 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-0.746 |
-1.234 |
-1.072 |
4 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-1.132 |
-0.747 |
1.249 |
5 |
C7 |
C |
C7 |
N |
N |
N |
0 |
0.11 |
-1.656 |
1.14 |
6 |
C6 |
C |
C6 |
R |
N |
N |
0 |
0.52 |
-1.589 |
-0.377 |
7 |
C3 |
C |
C3 |
S |
N |
N |
0 |
-0.533 |
1.078 |
-0.338 |
8 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-1.132 |
2.126 |
0.426 |
9 |
C4 |
C |
C4 |
R |
N |
N |
0 |
0.889 |
0.821 |
0.169 |
10 |
O4 |
O |
O4 |
N |
N |
N |
0 |
1.701 |
1.966 |
-0.096 |
11 |
C5 |
C |
C5 |
S |
N |
N |
0 |
1.479 |
-0.4 |
-0.543 |
12 |
O5 |
O |
O5 |
N |
N |
N |
0 |
2.746 |
-0.723 |
0.033 |
13 |
HO |
H |
HO |
N |
N |
N |
0 |
-3.183 |
-0.853 |
-0.351 |
14 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.343 |
-2.047 |
-1.02 |
15 |
H8C1 |
H |
1H8C |
N |
N |
N |
0 |
-0.94 |
0.077 |
1.937 |
16 |
H8C2 |
H |
2H8C |
N |
N |
N |
0 |
-1.996 |
-1.323 |
1.579 |
17 |
H7C1 |
H |
1H7C |
N |
N |
N |
0 |
0.912 |
-1.279 |
1.774 |
18 |
H7C2 |
H |
2H7C |
N |
N |
N |
0 |
-0.144 |
-2.679 |
1.416 |
19 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.947 |
-2.527 |
-0.73 |
20 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.499 |
1.365 |
-1.389 |
21 |
HA |
H |
HA |
N |
N |
N |
0 |
-0.578 |
2.91 |
0.306 |
22 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.862 |
0.636 |
1.243 |
23 |
HB |
H |
HB |
N |
N |
N |
0 |
2.585 |
1.765 |
0.241 |
24 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.606 |
-0.178 |
-1.603 |
25 |
HC |
H |
HC |
N |
N |
N |
0 |
3.315 |
0.05 |
-0.09 |
CGB : Chemical Bonds
Total Number of Bonds: 26
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
O2 |
C2 |
O |
C |
sing |
1.43 |
N |
N |
2 |
O2 |
HO |
O |
H |
sing |
0.97 |
N |
N |
3 |
C2 |
N1 |
C |
N |
sing |
1.49 |
N |
N |
4 |
C2 |
C8 |
C |
C |
sing |
1.55 |
N |
N |
5 |
C2 |
C3 |
C |
C |
sing |
1.54 |
N |
N |
6 |
N1 |
C6 |
N |
C |
sing |
1.49 |
N |
N |
7 |
N1 |
H1 |
N |
H |
sing |
1.01 |
N |
N |
8 |
C8 |
C7 |
C |
C |
sing |
1.54 |
N |
N |
9 |
C8 |
H8C1 |
C |
H |
sing |
1.09 |
N |
N |
10 |
C8 |
H8C2 |
C |
H |
sing |
1.09 |
N |
N |
11 |
C7 |
C6 |
C |
C |
sing |
1.57 |
N |
N |
12 |
C7 |
H7C1 |
C |
H |
sing |
1.09 |
N |
N |
13 |
C7 |
H7C2 |
C |
H |
sing |
1.09 |
N |
N |
14 |
C6 |
C5 |
C |
C |
sing |
1.54 |
N |
N |
15 |
C6 |
H6 |
C |
H |
sing |
1.09 |
N |
N |
16 |
C3 |
O3 |
C |
O |
sing |
1.43 |
N |
N |
17 |
C3 |
C4 |
C |
C |
sing |
1.53 |
N |
N |
18 |
C3 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
19 |
O3 |
HA |
O |
H |
sing |
0.97 |
N |
N |
20 |
C4 |
O4 |
C |
O |
sing |
1.43 |
N |
N |
21 |
C4 |
C5 |
C |
C |
sing |
1.53 |
N |
N |
22 |
C4 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
23 |
O4 |
HB |
O |
H |
sing |
0.97 |
N |
N |
24 |
C5 |
O5 |
C |
O |
sing |
1.43 |
N |
N |
25 |
C5 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
26 |
O5 |
HC |
O |
H |
sing |
0.97 |
N |
N |
CGB : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
CGB |
2cbv ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724158256337) |
Bound ligand
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2 |
1 |
CGB |
4iie ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724158256337) |
Bound ligand
|
2 |
1 |
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