![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
CQC : Summary
Code ![](/pdbe/static/images/help.png)
|
CQC
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C21 H17 N3 O4
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
375.377 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CN1N=C(C)C(=C(O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)C1=O |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1=NN(C(=O)C1=C(c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4)O)C |
Canonical SMILES
|
CACTVS |
3.385 |
CN1N=C(C)C(=C(O)/c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)\C1=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC\1=NN(C(=O)/C1=C(/c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4)\O)C |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H17N3O4/c1-12-17(21(28)23(2)22-12)18(25)14-8-9-15-16(10-14)20(27)24(19(15)26)11-13-6-4-3-5-7-13/h3-10,25H,11H2,1-2H3/b18-17- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZWUMMDOCWXLHBD-ZCXUNETKSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
45 (28 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2019-05-10
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-03-06
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
CQC : Atoms of Molecule
Total Number of Atoms: 45
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C10 |
C |
C1 |
N |
N |
N |
0 |
-3.225 |
-1.196 |
0.0 |
2 |
C15 |
C |
C2 |
N |
N |
N |
0 |
4.126 |
-0.67 |
-1.219 |
3 |
C21 |
C |
C3 |
N |
N |
N |
0 |
-6.35 |
2.692 |
0.058 |
4 |
C22 |
C |
C4 |
N |
N |
N |
0 |
-1.568 |
1.412 |
0.863 |
5 |
C24 |
C |
C5 |
N |
Y |
N |
0 |
4.512 |
1.775 |
-0.85 |
6 |
C26 |
C |
C6 |
N |
Y |
N |
0 |
5.699 |
2.575 |
1.069 |
7 |
C28 |
C |
C7 |
N |
Y |
N |
0 |
5.354 |
0.225 |
0.769 |
8 |
C01 |
C |
C8 |
N |
Y |
N |
0 |
-1.773 |
-1.416 |
0.113 |
9 |
C02 |
C |
C9 |
N |
Y |
N |
0 |
-1.275 |
-2.32 |
1.056 |
10 |
C03 |
C |
C10 |
N |
Y |
N |
0 |
0.087 |
-2.531 |
1.168 |
11 |
C04 |
C |
C11 |
N |
Y |
N |
0 |
0.964 |
-1.845 |
0.342 |
12 |
C05 |
C |
C12 |
N |
Y |
N |
0 |
0.469 |
-0.931 |
-0.613 |
13 |
C06 |
C |
C13 |
N |
Y |
N |
0 |
-0.893 |
-0.723 |
-0.729 |
14 |
C07 |
C |
C14 |
N |
N |
N |
0 |
2.436 |
-1.826 |
0.192 |
15 |
C09 |
C |
C15 |
N |
N |
N |
0 |
1.656 |
-0.39 |
-1.308 |
16 |
C11 |
C |
C16 |
N |
N |
N |
0 |
-3.748 |
0.089 |
0.129 |
17 |
C16 |
C |
C17 |
N |
N |
N |
0 |
-5.136 |
0.516 |
-0.09 |
18 |
C19 |
C |
C18 |
N |
N |
N |
0 |
-3.032 |
1.31 |
0.52 |
19 |
C23 |
C |
C19 |
N |
Y |
N |
0 |
4.679 |
0.475 |
-0.411 |
20 |
C25 |
C |
C20 |
N |
Y |
N |
0 |
5.024 |
2.825 |
-0.111 |
21 |
C27 |
C |
C21 |
N |
Y |
N |
0 |
5.862 |
1.275 |
1.511 |
22 |
N08 |
N |
N1 |
N |
N |
N |
0 |
2.757 |
-0.959 |
-0.784 |
23 |
N17 |
N |
N2 |
N |
N |
N |
0 |
-5.16 |
1.842 |
0.155 |
24 |
N18 |
N |
N3 |
N |
N |
N |
0 |
-3.888 |
2.285 |
0.516 |
25 |
O12 |
O |
O1 |
N |
N |
N |
0 |
-4.048 |
-2.238 |
-0.235 |
26 |
O13 |
O |
O2 |
N |
N |
N |
0 |
1.64 |
0.43 |
-2.204 |
27 |
O14 |
O |
O3 |
N |
N |
N |
0 |
3.223 |
-2.484 |
0.842 |
28 |
O20 |
O |
O4 |
N |
N |
N |
0 |
-6.075 |
-0.186 |
-0.424 |
29 |
H1 |
H |
H1 |
N |
N |
N |
0 |
4.122 |
-0.401 |
-2.276 |
30 |
H2 |
H |
H2 |
N |
N |
N |
0 |
4.747 |
-1.553 |
-1.072 |
31 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-6.858 |
2.717 |
1.022 |
32 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-6.052 |
3.702 |
-0.222 |
33 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-7.024 |
2.289 |
-0.698 |
34 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-0.988 |
1.53 |
-0.052 |
35 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-1.406 |
2.274 |
1.509 |
36 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-1.252 |
0.506 |
1.379 |
37 |
H9 |
H |
H9 |
N |
N |
N |
0 |
3.985 |
1.97 |
-1.772 |
38 |
H10 |
H |
H10 |
N |
N |
N |
0 |
6.1 |
3.395 |
1.647 |
39 |
H11 |
H |
H11 |
N |
N |
N |
0 |
5.484 |
-0.791 |
1.112 |
40 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-1.957 |
-2.855 |
1.7 |
41 |
H13 |
H |
H13 |
N |
N |
N |
0 |
0.467 |
-3.23 |
1.898 |
42 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-1.276 |
-0.027 |
-1.461 |
43 |
H16 |
H |
H16 |
N |
N |
N |
0 |
4.898 |
3.841 |
-0.456 |
44 |
H17 |
H |
H17 |
N |
N |
N |
0 |
6.389 |
1.08 |
2.433 |
45 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-3.639 |
-3.111 |
-0.317 |
CQC : Chemical Bonds
Total Number of Bonds: 48
CQC : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
CQC |
6jx9 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724249399725) |
Bound ligand
|
1 |
1 |
|