|
0OM : Summary
Code
|
0OM
|
One-letter code
|
X
|
Molecule name
|
benzyl pyridine-3-carboxylate
|
Synonyms
|
Benzyl nicotinate
|
Systematic names
|
|
Formula
|
C13 H11 N O2
|
Formal charge
|
0
|
Molecular weight
|
213.232 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(OCc1ccccc1)c2cccnc2 |
SMILES
|
CACTVS |
3.370 |
O=C(OCc1ccccc1)c2cccnc2 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)COC(=O)c2cccnc2 |
Canonical SMILES
|
CACTVS |
3.370 |
O=C(OCc1ccccc1)c2cccnc2 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)COC(=O)c2cccnc2 |
|
IUPAC InChI | InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2 |
IUPAC InChI key | KVYGGMBOZFWZBQ-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
27 (16 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2012-04-03
|
Last modified at
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
0OM : Atoms of Molecule
Total Number of Atoms: 27
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAG |
C |
CAG |
N |
Y |
N |
0 |
-3.103 |
-0.075 |
1.197 |
2 |
CAC |
C |
CAC |
N |
Y |
N |
0 |
-4.252 |
0.694 |
1.199 |
3 |
CAB |
C |
CAB |
N |
Y |
N |
0 |
-4.822 |
1.087 |
0.002 |
4 |
CAD |
C |
CAD |
N |
Y |
N |
0 |
-4.245 |
0.71 |
-1.196 |
5 |
CAH |
C |
CAH |
N |
Y |
N |
0 |
-3.096 |
-0.059 |
-1.197 |
6 |
CAO |
C |
CAO |
N |
Y |
N |
0 |
-2.522 |
-0.447 |
-0.001 |
7 |
CAK |
C |
CAK |
N |
N |
N |
0 |
-1.27 |
-1.285 |
-0.003 |
8 |
OAM |
O |
OAM |
N |
N |
N |
0 |
-0.106 |
-0.417 |
-0.001 |
9 |
CAN |
C |
CAN |
N |
N |
N |
0 |
1.102 |
-1.013 |
-0.002 |
10 |
OAA |
O |
OAA |
N |
N |
N |
0 |
1.181 |
-2.225 |
-0.005 |
11 |
CAP |
C |
CAP |
N |
Y |
N |
0 |
2.331 |
-0.193 |
0.0 |
12 |
CAI |
C |
CAI |
N |
Y |
N |
0 |
3.592 |
-0.8 |
-0.001 |
13 |
CAE |
C |
CAE |
N |
Y |
N |
0 |
4.712 |
0.013 |
0.001 |
14 |
CAF |
C |
CAF |
N |
Y |
N |
0 |
4.551 |
1.387 |
0.005 |
15 |
NAL |
N |
NAL |
N |
Y |
N |
0 |
3.349 |
1.932 |
0.006 |
16 |
CAJ |
C |
CAJ |
N |
Y |
N |
0 |
2.254 |
1.201 |
-0.002 |
17 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-2.657 |
-0.381 |
2.131 |
18 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-4.703 |
0.988 |
2.134 |
19 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-5.72 |
1.687 |
0.004 |
20 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-4.691 |
1.016 |
-2.13 |
21 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.645 |
-0.354 |
-2.134 |
22 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-1.254 |
-1.916 |
0.885 |
23 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-1.253 |
-1.912 |
-0.895 |
24 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.69 |
-1.876 |
-0.003 |
25 |
H9 |
H |
H9 |
N |
N |
N |
0 |
5.701 |
-0.42 |
0.001 |
26 |
H10 |
H |
H10 |
N |
N |
N |
0 |
5.423 |
2.024 |
0.007 |
27 |
H11 |
H |
H11 |
N |
N |
N |
0 |
1.288 |
1.684 |
-0.001 |
0OM : Chemical Bonds
Total Number of Bonds: 28
0OM : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0OM |
4eh5 |
Bound ligand
|
1 |
1 |
|