Chemical Components in the PDB

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JEC : Summary

Code

JEC

One-letter code

X

Molecule name

4-[2-[1-(4-bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[2-[1-(4-bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid

Formula

C25 H21 Br N2 O3

Formal charge

0

Molecular weight

477.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCCOc1ccccc1c2cc(n(n2)c3ccc(Br)cc3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cc(nn2c3ccc(cc3)Br)c4ccccc4OCCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCCOc1ccccc1c2cc(n(n2)c3ccc(Br)cc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cc(nn2c3ccc(cc3)Br)c4ccccc4OCCCC(=O)O

IUPAC InChI

InChI=1S/C25H21BrN2O3/c26-19-12-14-20(15-13-19)28-23(18-7-2-1-3-8-18)17-22(27-28)21-9-4-5-10-24(21)31-16-6-11-25(29)30/h1-5,7-10,12-15,17H,6,11,16H2,(H,29,30)

IUPAC InChI key

WXZVIQMWLYGTHW-UHFFFAOYSA-N
JEC

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-26

Last modified at

2022-05-20

Status

Released

Obsoleted

Not Assigned



JEC : Atoms of Molecule

Total Number of Atoms: 52
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 4.124 4.721 0.075
2 C2 C C2 N N N 0 4.816 3.382 0.062
3 C3 C C3 N N N 0 3.768 2.267 0.038
4 C4 C C4 N N N 0 4.471 0.908 0.024
5 BR BR BR1 N N N 0 -4.547 3.168 0.032
6 C23 C C5 N Y N 0 -3.241 1.8 0.018
7 C22 C C6 N Y N 0 -3.378 0.707 0.855
8 C21 C C7 N Y N 0 -2.429 -0.296 0.843
9 C24 C C8 N Y N 0 -2.154 1.892 -0.832
10 C25 C C9 N Y N 0 -1.199 0.894 -0.845
11 C20 C C10 N Y N 0 -1.337 -0.207 -0.01
12 N1 N N1 N Y N 0 -0.373 -1.222 -0.024
13 N2 N N2 N Y N 0 1.016 -1.04 -0.016
14 C13 C C11 N Y N 0 -0.62 -2.566 -0.041
15 C14 C C12 N Y N 0 -1.952 -3.21 -0.05
16 C19 C C13 N Y N 0 -3.054 -2.533 -0.575
17 C18 C C14 N Y N 0 -4.293 -3.139 -0.58
18 C17 C C15 N Y N 0 -4.446 -4.414 -0.065
19 C16 C C16 N Y N 0 -3.358 -5.09 0.457
20 C15 C C17 N Y N 0 -2.111 -4.498 0.463
21 C12 C C18 N Y N 0 0.585 -3.206 -0.05
22 C11 C C19 N Y N 0 1.592 -2.226 -0.028
23 C6 C C20 N Y N 0 3.053 -2.481 -0.025
24 C7 C C21 N Y N 0 3.534 -3.789 -0.04
25 C8 C C22 N Y N 0 4.895 -4.022 -0.038
26 C9 C C23 N Y N 0 5.783 -2.961 -0.021
27 C10 C C24 N Y N 0 5.316 -1.66 -0.006
28 C5 C C25 N Y N 0 3.953 -1.412 -0.013
29 O3 O O1 N N N 0 3.493 -0.134 0.001
30 O2 O O2 N N N 0 2.917 4.777 0.066
31 O1 O O3 N N N 0 4.848 5.85 0.103
32 H1 H H1 N N N 0 5.446 3.308 -0.824
33 H2 H H2 N N N 0 5.432 3.282 0.955
34 H3 H H3 N N N 0 3.138 2.341 0.924
35 H4 H H4 N N N 0 3.152 2.366 -0.856
36 H5 H H5 N N N 0 5.101 0.833 -0.862
37 H6 H H6 N N N 0 5.087 0.808 0.917
38 H9 H H9 N N N 0 -2.052 2.745 -1.487
39 H7 H H7 N N N 0 -4.228 0.638 1.518
40 H8 H H8 N N N 0 -2.536 -1.15 1.497
41 H10 H H10 N N N 0 -0.351 0.966 -1.509
42 H11 H H11 N N N 0 -2.936 -1.538 -0.977
43 H12 H H12 N N N 0 -5.147 -2.617 -0.987
44 H13 H H13 N N N 0 -5.418 -4.884 -0.071
45 H14 H H14 N N N 0 -3.483 -6.085 0.858
46 H15 H H15 N N N 0 -1.262 -5.028 0.867
47 H16 H H16 N N N 0 0.738 -4.275 -0.063
48 H17 H H17 N N N 0 2.844 -4.619 -0.053
49 H18 H H18 N N N 0 5.267 -5.035 -0.049
50 H19 H H19 N N N 0 6.846 -3.15 -0.014
51 H21 H H21 N N N 0 4.36 6.685 0.115
52 H20 H H20 N N N 0 6.015 -0.836 0.007



JEC : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C10 C C doub 1.38 N Y
2 C9 C8 C C sing 1.38 N Y
3 C10 C5 C C sing 1.39 N Y
4 C8 C7 C C doub 1.38 N Y
5 C5 O3 C O sing 1.36 N N
6 C5 C6 C C doub 1.4 N Y
7 C7 C6 C C sing 1.39 N Y
8 C4 O3 C O sing 1.43 N N
9 C4 C3 C C sing 1.53 N N
10 C6 C11 C C sing 1.48 N N
11 C3 C2 C C sing 1.53 N N
12 C11 N2 C N doub 1.32 N Y
13 C11 C12 C C sing 1.41 N Y
14 C2 C1 C C sing 1.51 N N
15 N2 N1 N N sing 1.4 N Y
16 C12 C13 C C doub 1.36 N Y
17 C1 O2 C O doub 1.21 N N
18 C1 O1 C O sing 1.34 N N
19 N1 C13 N C sing 1.37 N Y
20 N1 C20 N C sing 1.4 N N
21 C13 C14 C C sing 1.48 N N
22 C21 C20 C C doub 1.39 N Y
23 C21 C22 C C sing 1.38 N Y
24 C20 C25 C C sing 1.39 N Y
25 C22 C23 C C doub 1.38 N Y
26 C15 C14 C C doub 1.4 N Y
27 C15 C16 C C sing 1.38 N Y
28 C14 C19 C C sing 1.4 N Y
29 C25 C24 C C doub 1.38 N Y
30 C16 C17 C C doub 1.38 N Y
31 C23 C24 C C sing 1.38 N Y
32 C23 BR C BR sing 1.89 N N
33 C19 C18 C C doub 1.38 N Y
34 C17 C18 C C sing 1.38 N Y
35 C2 H1 C H sing 1.09 N N
36 C2 H2 C H sing 1.09 N N
37 C3 H3 C H sing 1.09 N N
38 C3 H4 C H sing 1.09 N N
39 C4 H5 C H sing 1.09 N N
40 C4 H6 C H sing 1.09 N N
41 C22 H7 C H sing 1.08 N N
42 C21 H8 C H sing 1.08 N N
43 C24 H9 C H sing 1.08 N N
44 C25 H10 C H sing 1.08 N N
45 C19 H11 C H sing 1.08 N N
46 C18 H12 C H sing 1.08 N N
47 C17 H13 C H sing 1.08 N N
48 C16 H14 C H sing 1.08 N N
49 C15 H15 C H sing 1.08 N N
50 C12 H16 C H sing 1.08 N N
51 C7 H17 C H sing 1.08 N N
52 C8 H18 C H sing 1.08 N N
53 C9 H19 C H sing 1.08 N N
54 C10 H20 C H sing 1.08 N N
55 O1 H21 O H sing 0.97 N N



JEC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JEC 7euw Open in New Window Bound ligand 1 1