|
9F6 : Summary
Code
|
9F6
|
One-letter code
|
X
|
Molecule name
|
(2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one
|
Systematic names
|
|
Formula
|
C14 H11 N O2
|
Formal charge
|
0
|
Molecular weight
|
225.243 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Oc1ccccc1C(=O)[C@H]=[C@H]c2cnccc2 |
SMILES
|
CACTVS |
3.385 |
Oc1ccccc1C(=O)C=Cc2cccnc2 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(c(c1)C(=O)C=Cc2cccnc2)O |
Canonical SMILES
|
CACTVS |
3.385 |
Oc1ccccc1C(=O)/C=C/c2cccnc2 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(c(c1)C(=O)/C=C/c2cccnc2)O |
|
IUPAC InChI | InChI=1S/C14H11NO2/c16-13-6-2-1-5-12(13)14(17)8-7-11-4-3-9-15-10-11/h1-10,16H/b8-7+ |
IUPAC InChI key | CRWNZUBUBIULHB-BQYQJAHWSA-N |
|
wwPDB Information |
Atom count
|
28 (17 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2018-03-14
|
Last modified at
|
2019-03-08
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
9F6 : Atoms of Molecule
Total Number of Atoms: 28
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-3.567 |
-1.893 |
0.01 |
2 |
C2 |
C |
C1 |
N |
Y |
N |
0 |
-3.439 |
-0.542 |
0.007 |
3 |
C8 |
C |
C2 |
N |
Y |
N |
0 |
-4.567 |
0.265 |
0.004 |
4 |
C10 |
C |
C3 |
N |
Y |
N |
0 |
-4.435 |
1.639 |
0.001 |
5 |
C9 |
C |
C4 |
N |
Y |
N |
0 |
-3.178 |
2.223 |
0.0 |
6 |
C4 |
C |
C5 |
N |
Y |
N |
0 |
-2.046 |
1.436 |
0.002 |
7 |
C1 |
C |
C6 |
N |
Y |
N |
0 |
-2.165 |
0.044 |
0.011 |
8 |
C3 |
C |
C7 |
N |
N |
N |
0 |
-0.957 |
-0.804 |
0.014 |
9 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-1.066 |
-2.017 |
0.022 |
10 |
C6 |
C |
C8 |
N |
N |
N |
0 |
0.369 |
-0.188 |
0.007 |
11 |
C7 |
C |
C9 |
N |
N |
N |
0 |
1.474 |
-0.964 |
0.009 |
12 |
C5 |
C |
C10 |
N |
Y |
N |
0 |
2.809 |
-0.345 |
0.002 |
13 |
C12 |
C |
C11 |
N |
Y |
N |
0 |
2.947 |
1.047 |
-0.007 |
14 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
4.141 |
1.6 |
-0.014 |
15 |
C14 |
C |
C12 |
N |
Y |
N |
0 |
5.245 |
0.877 |
-0.012 |
16 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
5.194 |
-0.506 |
-0.003 |
17 |
C11 |
C |
C14 |
N |
Y |
N |
0 |
3.965 |
-1.139 |
0.01 |
18 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-3.604 |
-2.287 |
-0.872 |
19 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-5.55 |
-0.183 |
0.004 |
20 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-5.316 |
2.263 |
-0.001 |
21 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-3.085 |
3.298 |
-0.008 |
22 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-1.069 |
1.895 |
0.001 |
23 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.465 |
0.887 |
0.0 |
24 |
H7 |
H |
H7 |
N |
N |
N |
0 |
1.378 |
-2.04 |
0.016 |
25 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.067 |
1.673 |
-0.009 |
26 |
H9 |
H |
H9 |
N |
N |
N |
0 |
6.205 |
1.372 |
-0.017 |
27 |
H10 |
H |
H10 |
N |
N |
N |
0 |
6.106 |
-1.085 |
-0.002 |
28 |
H11 |
H |
H11 |
N |
N |
N |
0 |
3.896 |
-2.217 |
0.018 |
9F6 : Chemical Bonds
Total Number of Bonds: 29
9F6 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
9F6 |
5zgg |
Bound ligand
|
1 |
1 |
|