![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
F4U : Summary
Code ![](/pdbe/static/images/help.png)
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F4U
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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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2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-5-oxidanyl-isoindole-1,3-dione
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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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C13 H10 N2 O5
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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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274.229 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Oc1ccc2C(=O)N([CH]3CCC(=O)NC3=O)C(=O)c2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1O)C(=O)N(C2=O)C3CCC(=O)NC3=O |
Canonical SMILES
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CACTVS |
3.385 |
Oc1ccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1O)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H10N2O5/c16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-2,5,9,16H,3-4H2,(H,14,17,18)/t9-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LJBQRRQTZUJWRC-VIFPVBQESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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30 (20 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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2020-03-26
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Last modified at ![](/pdbe/static/images/help.png)
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2020-08-21
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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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F4U : Atoms of Molecule
Total Number of Atoms: 30
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N |
N |
N1 |
N |
N |
N |
0 |
-0.371 |
-0.864 |
0.124 |
2 |
CA |
C |
C1 |
S |
N |
N |
0 |
-1.782 |
-1.253 |
0.174 |
3 |
C |
C |
C2 |
N |
N |
N |
0 |
-2.52 |
-0.619 |
-0.976 |
4 |
O |
O |
O1 |
N |
N |
N |
0 |
-2.587 |
-1.206 |
-2.034 |
5 |
CB |
C |
C3 |
N |
N |
N |
0 |
-2.399 |
-0.774 |
1.493 |
6 |
CG |
C |
C4 |
N |
N |
N |
0 |
-2.373 |
0.758 |
1.515 |
7 |
CD |
C |
C5 |
N |
N |
N |
0 |
-3.079 |
1.283 |
0.292 |
8 |
OE1 |
O |
O2 |
N |
N |
N |
0 |
-3.634 |
2.359 |
0.343 |
9 |
NE2 |
N |
N2 |
N |
N |
N |
0 |
-3.104 |
0.582 |
-0.851 |
10 |
CAA |
C |
C6 |
N |
Y |
N |
0 |
2.517 |
1.36 |
-0.183 |
11 |
CAE |
C |
C10 |
N |
Y |
N |
0 |
1.92 |
-0.961 |
0.144 |
12 |
CAB |
C |
C7 |
N |
Y |
N |
0 |
3.863 |
1.003 |
-0.13 |
13 |
CAC |
C |
C8 |
N |
Y |
N |
0 |
4.229 |
-0.322 |
0.057 |
14 |
CAD |
C |
C9 |
N |
Y |
N |
0 |
3.263 |
-1.303 |
0.194 |
15 |
CAF |
C |
C11 |
N |
Y |
N |
0 |
1.544 |
0.386 |
-0.047 |
16 |
OAS |
O |
O4 |
N |
N |
N |
0 |
0.567 |
-2.921 |
0.411 |
17 |
CAG |
C |
C12 |
N |
N |
N |
0 |
0.659 |
-1.721 |
0.245 |
18 |
CAI |
C |
C13 |
N |
N |
N |
0 |
0.066 |
0.396 |
-0.054 |
19 |
OAR |
O |
O3 |
N |
N |
N |
0 |
-0.637 |
1.377 |
-0.195 |
20 |
OAT |
O |
O5 |
N |
N |
N |
0 |
4.82 |
1.956 |
-0.263 |
21 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.864 |
-2.338 |
0.107 |
22 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-3.429 |
-1.124 |
1.563 |
23 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.82 |
-1.162 |
2.33 |
24 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-2.88 |
1.118 |
2.411 |
25 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-1.34 |
1.105 |
1.518 |
26 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.563 |
0.959 |
-1.618 |
27 |
H7 |
H |
H7 |
N |
N |
N |
0 |
2.234 |
2.393 |
-0.329 |
28 |
H8 |
H |
H8 |
N |
N |
N |
0 |
5.275 |
-0.589 |
0.096 |
29 |
H9 |
H |
H9 |
N |
N |
N |
0 |
3.554 |
-2.333 |
0.339 |
30 |
H10 |
H |
H10 |
N |
N |
N |
0 |
5.098 |
2.109 |
-1.176 |
F4U : Chemical Bonds
Total Number of Bonds: 32
F4U : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
F4U |
7bqv ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723923019327) |
Bound ligand
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1 |
1 |
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