Chemical Components in the PDB

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U26 : Summary

Code

U26

One-letter code

X

Molecule name

(3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione
OpenEye OEToolkits 2.0.7 1-[(4-fluorophenyl)methyl]-3-isoquinolin-4-yl-imidazolidine-2,4-dione

Formula

C19 H14 F N3 O2

Formal charge

0

Molecular weight

335.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(CN2CC(=O)N(C2=O)c2cncc3ccccc32)cc1
SMILES CACTVS 3.385 Fc1ccc(CN2CC(=O)N(C2=O)c3cncc4ccccc34)cc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2N3C(=O)CN(C3=O)Cc4ccc(cc4)F
Canonical SMILES CACTVS 3.385 Fc1ccc(CN2CC(=O)N(C2=O)c3cncc4ccccc34)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2N3C(=O)CN(C3=O)Cc4ccc(cc4)F

IUPAC InChI

InChI=1S/C19H14FN3O2/c20-15-7-5-13(6-8-15)11-22-12-18(24)23(19(22)25)17-10-21-9-14-3-1-2-4-16(14)17/h1-10H,11-12H2

IUPAC InChI key

ZKUHTBIQDMFRSK-UHFFFAOYSA-N
U26

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-02

Last modified at

2023-06-23

Status

Released

Obsoleted

Not Assigned



U26 : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C15 C C1 N Y N 0 -3.309 -1.487 0.72
2 C17 C C2 N Y N 0 -4.831 0.257 0.813
3 C20 C C3 N Y N 0 -3.281 3.305 -0.566
4 C21 C C4 N Y N 0 -2.017 2.824 -0.901
5 C22 C C5 N Y N 0 -1.68 1.523 -0.679
6 C24 C C6 N Y N 0 4.038 -0.786 -0.626
7 C02 C C7 N Y N 0 4.823 1.389 -0.002
8 C03 C C8 N Y N 0 4.007 1.362 1.117
9 C04 C C9 N Y N 0 3.212 0.259 1.365
10 C05 C C10 N Y N 0 3.228 -0.815 0.494
11 C06 C C11 N N N 0 2.361 -2.017 0.766
12 C08 C C12 N N N 0 0.678 -2.236 -1.238
13 C09 C C13 N N N 0 -0.77 -1.801 -1.352
14 C12 C C14 N N N 0 -0.033 -1.26 0.674
15 C14 C C15 N Y N 0 -2.329 -0.703 0.151
16 C18 C C16 N Y N 0 -3.905 1.143 0.238
17 C19 C C17 N Y N 0 -4.217 2.49 -0.006
18 F01 F F1 N N N 0 5.604 2.465 -0.243
19 C23 C C18 N Y N 0 -2.618 0.655 -0.105
20 C25 C C19 N Y N 0 4.837 0.314 -0.874
21 N07 N N1 N N N 0 1.055 -1.832 0.127
22 N11 N N2 N N N 0 -1.076 -1.24 -0.165
23 N16 N N3 N Y N 0 -4.501 -0.995 1.026
24 O10 O O1 N N N 0 -1.5 -1.931 -2.31
25 O13 O O2 N N N 0 -0.066 -0.812 1.803
26 H1 H H1 N N N 0 -3.103 -2.529 0.916
27 H2 H H2 N N N 0 -5.817 0.607 1.081
28 H3 H H3 N N N 0 -3.523 4.341 -0.753
29 H4 H H4 N N N 0 -1.294 3.493 -1.345
30 H5 H H5 N N N 0 -0.697 1.163 -0.944
31 H6 H H6 N N N 0 4.049 -1.625 -1.306
32 H7 H H7 N N N 0 3.995 2.201 1.797
33 H8 H H8 N N N 0 2.576 0.237 2.237
34 H9 H H9 N N N 0 2.839 -2.909 0.362
35 H10 H H10 N N N 0 2.226 -2.132 1.841
36 H11 H H11 N N N 0 0.764 -3.316 -1.356
37 H12 H H12 N N N 0 1.294 -1.721 -1.975
38 H13 H H13 N N N 0 -5.193 2.876 0.249
39 H14 H H14 N N N 0 5.473 0.334 -1.746



U26 : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F01 C02 F C sing 1.35 N N
2 C03 C02 C C doub 1.39 N Y
3 C03 C04 C C sing 1.38 N Y
4 C02 C25 C C sing 1.38 N Y
5 C04 C05 C C doub 1.38 N Y
6 C25 C24 C C doub 1.38 N Y
7 C15 N16 C N sing 1.33 N Y
8 C15 C14 C C doub 1.38 N Y
9 N16 C17 N C doub 1.31 N Y
10 C05 C24 C C sing 1.38 N Y
11 C05 C06 C C sing 1.51 N N
12 O10 C09 O C doub 1.21 N N
13 C09 C08 C C sing 1.52 N N
14 C09 N11 C N sing 1.35 N N
15 C08 N07 C N sing 1.47 N N
16 C14 N11 C N sing 1.4 N N
17 C14 C23 C C sing 1.41 N Y
18 N11 C12 N C sing 1.34 N N
19 C17 C18 C C sing 1.4 N Y
20 N07 C12 N C sing 1.35 N N
21 N07 C06 N C sing 1.47 N N
22 C12 O13 C O doub 1.22 N N
23 C23 C18 C C doub 1.42 N Y
24 C23 C22 C C sing 1.4 N Y
25 C18 C19 C C sing 1.4 N Y
26 C22 C21 C C doub 1.36 N Y
27 C19 C20 C C doub 1.36 N Y
28 C21 C20 C C sing 1.39 N Y
29 C15 H1 C H sing 1.08 N N
30 C17 H2 C H sing 1.08 N N
31 C20 H3 C H sing 1.08 N N
32 C21 H4 C H sing 1.08 N N
33 C22 H5 C H sing 1.08 N N
34 C24 H6 C H sing 1.08 N N
35 C03 H7 C H sing 1.08 N N
36 C04 H8 C H sing 1.08 N N
37 C06 H9 C H sing 1.09 N N
38 C06 H10 C H sing 1.09 N N
39 C08 H11 C H sing 1.09 N N
40 C08 H12 C H sing 1.09 N N
41 C19 H13 C H sing 1.08 N N
42 C25 H14 C H sing 1.08 N N



U26 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
U26 8dig Open in New Window Bound ligand 1 1