Chemical Components in the PDB

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F4U : Summary

Code

F4U

One-letter code

X

Molecule name

2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-5-oxidanyl-isoindole-1,3-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-5-oxidanyl-isoindole-1,3-dione

Formula

C13 H10 N2 O5

Formal charge

0

Molecular weight

274.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc2C(=O)N([CH]3CCC(=O)NC3=O)C(=O)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1O)C(=O)N(C2=O)C3CCC(=O)NC3=O
Canonical SMILES CACTVS 3.385 Oc1ccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1O)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O

IUPAC InChI

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

LJBQRRQTZUJWRC-VIFPVBQESA-N
F4U

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-26

Last modified at

2020-08-21

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAT CAB O C sing 1.36 N N
2 CAB CAC C C doub 1.39 N Y
3 CAB CAA C C sing 1.39 N Y
4 CAC CAD C C sing 1.38 N Y
5 CAA CAF C C doub 1.38 N Y
6 CAD CAE C C doub 1.39 N Y
7 CAF CAE C C sing 1.41 N Y
8 CAF CAI C C sing 1.48 N N
9 CAE CAG C C sing 1.48 N N
10 OAR CAI O C doub 1.22 N N
11 CAI N C N sing 1.35 N N
12 CAG N C N sing 1.35 N N
13 CAG OAS C O doub 1.21 N N
14 N CA N C sing 1.46 N N
15 O C O C doub 1.21 N N
16 C CA C C sing 1.51 N N
17 C NE2 C N sing 1.34 N N
18 CA CB C C sing 1.53 N N
19 NE2 CD N C sing 1.34 N N
20 CB CG C C sing 1.53 N N
21 CD CG C C sing 1.51 N N
22 CD OE1 C O doub 1.21 N N
23 CA H1 C H sing 1.09 N N
24 CB H2 C H sing 1.09 N N
25 CB H3 C H sing 1.09 N N
26 CG H4 C H sing 1.09 N N
27 CG H5 C H sing 1.09 N N
28 NE2 H6 N H sing 0.97 N N
29 CAA H7 C H sing 1.08 N N
30 CAC H8 C H sing 1.08 N N
31 CAD H9 C H sing 1.08 N N
32 OAT H10 O H sing 0.97 N N



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 Bound ligand 1 1