![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
D4V : Summary
Code ![](/pdbe/static/images/help.png)
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D4V
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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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3-methylpyridin-2-ol
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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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C6 H7 N O
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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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109.126 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 |
c1nc(O)c(cc1)C |
SMILES
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CACTVS |
3.385 |
Cc1cccnc1O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cccnc1O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1cccnc1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cccnc1O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MVKDNXIKAWKCCS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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15 (8 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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2017-10-18
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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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D4V : Atoms of Molecule
Total Number of Atoms: 15
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
1.842 |
0.65 |
0.0 |
2 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
-0.464 |
0.687 |
0.018 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
1.86 |
-0.73 |
-0.014 |
4 |
C2 |
C |
C4 |
N |
Y |
N |
0 |
0.657 |
-1.424 |
-0.011 |
5 |
C1 |
C |
C5 |
N |
Y |
N |
0 |
-0.522 |
-0.701 |
0.005 |
6 |
O |
O |
O1 |
N |
N |
N |
0 |
-1.613 |
1.407 |
0.035 |
7 |
C |
C |
C6 |
N |
N |
N |
0 |
-1.852 |
-1.41 |
0.009 |
8 |
N |
N |
N1 |
N |
Y |
N |
0 |
0.701 |
1.312 |
0.015 |
9 |
H5 |
H |
H1 |
N |
N |
N |
0 |
2.775 |
1.195 |
0.002 |
10 |
H4 |
H |
H2 |
N |
N |
N |
0 |
2.798 |
-1.264 |
-0.027 |
11 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.643 |
-2.504 |
-0.022 |
12 |
H1 |
H |
H4 |
N |
N |
N |
0 |
-2.164 |
-1.59 |
1.038 |
13 |
H2 |
H |
H5 |
N |
N |
N |
0 |
-2.595 |
-0.79 |
-0.493 |
14 |
H |
H |
H6 |
N |
N |
N |
0 |
-1.759 |
-2.361 |
-0.514 |
15 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-1.954 |
1.625 |
-0.843 |
D4V : Chemical Bonds
Total Number of Bonds: 15
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C2 |
C3 |
C |
C |
sing |
1.39 |
N |
Y |
2 |
C2 |
C1 |
C |
C |
doub |
1.38 |
N |
Y |
3 |
C3 |
C4 |
C |
C |
doub |
1.38 |
N |
Y |
4 |
C |
C1 |
C |
C |
sing |
1.51 |
N |
N |
5 |
C1 |
C5 |
C |
C |
sing |
1.39 |
N |
Y |
6 |
C4 |
N |
C |
N |
sing |
1.32 |
N |
Y |
7 |
C5 |
N |
C |
N |
doub |
1.32 |
N |
Y |
8 |
C5 |
O |
C |
O |
sing |
1.36 |
N |
N |
9 |
C4 |
H5 |
C |
H |
sing |
1.08 |
N |
N |
10 |
C3 |
H4 |
C |
H |
sing |
1.08 |
N |
N |
11 |
C2 |
H3 |
C |
H |
sing |
1.08 |
N |
N |
12 |
C |
H1 |
C |
H |
sing |
1.09 |
N |
N |
13 |
C |
H2 |
C |
H |
sing |
1.09 |
N |
N |
14 |
C |
H |
C |
H |
sing |
1.09 |
N |
N |
15 |
O |
H7 |
O |
H |
sing |
0.97 |
N |
N |
D4V : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
D4V |
5s8h ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724263074638) |
Bound ligand
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1 |
1 |
D4V |
6bb7 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724263074638) |
Bound ligand
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1 |
1 |
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