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MVL : Summary
Code ![](/pdbe/static/images/help.png)
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MVL
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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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(5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
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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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C8 H12 N2 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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200.192 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 |
n1ccn2c1C(O)C(O)C(O)C2CO |
SMILES
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CACTVS |
3.385 |
OC[CH]1[CH](O)[CH](O)[CH](O)c2nccn12 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cn2c(n1)C(C(C(C2CO)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn12 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cn2c(n1)[C@H]([C@H]([C@@H]([C@H]2CO)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H12N2O4/c11-3-4-5(12)6(13)7(14)8-9-1-2-10(4)8/h1-2,4-7,11-14H,3H2/t4-,5-,6+,7+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RZRDQZQPTISYKY-JWXFUTCRSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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26 (14 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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2008-01-25
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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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MVL : Atoms of Molecule
Total Number of Atoms: 26
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
0.212 |
1.387 |
0.154 |
2 |
N10 |
N |
N10 |
N |
Y |
N |
0 |
0.998 |
0.288 |
0.239 |
3 |
C3 |
C |
C3 |
S |
N |
N |
0 |
-1.748 |
-0.043 |
0.601 |
4 |
C4 |
C |
C4 |
R |
N |
N |
0 |
-0.953 |
-1.116 |
-0.16 |
5 |
C5 |
C |
C5 |
R |
N |
N |
0 |
0.507 |
-1.09 |
0.306 |
6 |
C6 |
C |
C6 |
N |
N |
N |
0 |
1.352 |
-1.981 |
-0.606 |
7 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
2.259 |
2.06 |
0.166 |
8 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
2.293 |
0.714 |
0.248 |
9 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
0.973 |
2.441 |
0.11 |
10 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-3.143 |
-0.205 |
0.338 |
11 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-1.76 |
1.568 |
-1.209 |
12 |
O4 |
O |
O4 |
N |
N |
Y |
0 |
-1.517 |
-2.402 |
0.105 |
13 |
C2 |
C |
C2 |
R |
N |
N |
0 |
-1.298 |
1.344 |
0.124 |
14 |
O6 |
O |
O6 |
N |
N |
N |
0 |
2.691 |
-2.035 |
-0.112 |
15 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.701 |
2.11 |
0.787 |
16 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.569 |
-1.45 |
1.333 |
17 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.176 |
0.094 |
0.308 |
18 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.565 |
-0.145 |
1.671 |
19 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.999 |
-0.912 |
-1.229 |
20 |
HA |
H |
HA |
N |
N |
N |
0 |
-3.705 |
0.441 |
0.787 |
21 |
HB |
H |
HB |
N |
N |
N |
0 |
-2.442 |
-2.489 |
-0.163 |
22 |
H6C1 |
H |
H6C1 |
N |
N |
N |
0 |
0.931 |
-2.986 |
-0.624 |
23 |
H6C2 |
H |
H6C2 |
N |
N |
N |
0 |
1.353 |
-1.57 |
-1.616 |
24 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.285 |
-2.583 |
-0.642 |
25 |
H7 |
H |
H7 |
N |
N |
N |
0 |
3.117 |
2.716 |
0.149 |
26 |
HC |
H |
HC |
N |
N |
N |
0 |
-1.494 |
2.421 |
-1.58 |
MVL : Chemical Bonds
Total Number of Bonds: 27
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C1 |
N10 |
C |
N |
sing |
1.35 |
N |
Y |
2 |
C1 |
N1 |
C |
N |
doub |
1.3 |
N |
Y |
3 |
C1 |
C2 |
C |
C |
sing |
1.51 |
N |
N |
4 |
N10 |
C5 |
N |
C |
sing |
1.46 |
N |
N |
5 |
N10 |
C8 |
N |
C |
sing |
1.36 |
N |
Y |
6 |
C3 |
C4 |
C |
C |
sing |
1.54 |
N |
N |
7 |
C3 |
O3 |
C |
O |
sing |
1.43 |
N |
N |
8 |
C3 |
C2 |
C |
C |
sing |
1.53 |
N |
N |
9 |
C4 |
C5 |
C |
C |
sing |
1.53 |
N |
N |
10 |
C4 |
O4 |
C |
O |
sing |
1.43 |
N |
N |
11 |
C5 |
C6 |
C |
C |
sing |
1.53 |
N |
N |
12 |
C6 |
O6 |
C |
O |
sing |
1.43 |
N |
N |
13 |
C7 |
C8 |
C |
C |
doub |
1.35 |
N |
Y |
14 |
C7 |
N1 |
C |
N |
sing |
1.34 |
N |
Y |
15 |
O2 |
C2 |
O |
C |
sing |
1.43 |
N |
N |
16 |
C2 |
H2 |
C |
H |
sing |
1.09 |
N |
N |
17 |
C5 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
18 |
C8 |
H8 |
C |
H |
sing |
1.08 |
N |
N |
19 |
C3 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
20 |
C4 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
21 |
O3 |
HA |
O |
H |
sing |
0.97 |
N |
N |
22 |
O4 |
HB |
O |
H |
sing |
0.97 |
N |
N |
23 |
C6 |
H6C1 |
C |
H |
sing |
1.09 |
N |
N |
24 |
C6 |
H6C2 |
C |
H |
sing |
1.09 |
N |
N |
25 |
O6 |
H6 |
O |
H |
sing |
0.97 |
N |
N |
26 |
C7 |
H7 |
C |
H |
sing |
1.08 |
N |
N |
27 |
O2 |
HC |
O |
H |
sing |
0.97 |
N |
N |
MVL : Used in PDB Entries
Total Number of PDB Entries: 13
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