Chemical Components in the PDB

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J2E : Summary

Code

J2E

One-letter code

X

Molecule name

1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-pyrazol-3-one

Formula

C24 H34 N2 O3

Formal charge

0

Molecular weight

398.538 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1OC2CCCC2)C3=NN(C4CCCCCC4)C(=O)C3(C)C
SMILES OpenEye OEToolkits 2.0.6 CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC4CCCC4)OC)C
Canonical SMILES CACTVS 3.385 COc1ccc(cc1OC2CCCC2)C3=NN(C4CCCCCC4)C(=O)C3(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC4CCCC4)OC)C

IUPAC InChI

InChI=1S/C24H34N2O3/c1-24(2)22(25-26(23(24)27)18-10-6-4-5-7-11-18)17-14-15-20(28-3)21(16-17)29-19-12-8-9-13-19/h14-16,18-19H,4-13H2,1-3H3

IUPAC InChI key

MDEBQDIFTFRECC-UHFFFAOYSA-N
J2E

wwPDB Information

Atom count

63 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-13

Last modified at

2020-01-31

Status

Released

Obsoleted

Not Assigned



J2E : Atoms of Molecule

Total Number of Atoms: 63
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 -5.222 -1.072 -0.023
2 C7 C C1 N N N 0 3.704 -0.067 -0.112
3 O2 O O2 N N N 0 3.616 -2.982 0.066
4 C5 C C4 N Y N 0 -1.1 -1.383 -0.016
5 C6 C C2 N N N 0 0.37 -1.497 -0.013
6 C1 C C3 N N N 0 -5.964 -2.29 0.057
7 N1 N N1 N N N 0 1.219 -0.522 -0.078
8 C4 C C5 N Y N 0 -1.892 -2.531 0.059
9 C3 C C6 N Y N 0 -3.266 -2.422 0.057
10 C2 C C7 N Y N 0 -3.866 -1.174 -0.021
11 C13 C C8 N N N 0 3.699 0.842 1.133
12 C14 C C9 N N N 0 2.613 -2.3 0.026
13 C12 C C10 N N N 0 5.093 1.367 1.347
14 C11 C C11 N N N 0 5.31 2.746 0.694
15 C16 C C12 N N N 0 0.878 -3.675 -1.144
16 C17 C C13 N N N 0 0.883 -3.519 1.365
17 C15 C C14 N N N 0 1.174 -2.778 0.059
18 C10 C C15 N N N 0 4.674 2.852 -0.705
19 C9 C C16 N N N 0 4.884 1.61 -1.528
20 C8 C C17 N N N 0 3.656 0.692 -1.353
21 C18 C C18 N Y N 0 -1.704 -0.125 -0.089
22 C19 C C19 N Y N 0 -3.083 -0.024 -0.097
23 C20 C C20 N N N 0 -2.816 2.325 -0.355
24 C21 C C21 N N N 0 -2.313 2.839 1.009
25 C22 C C22 N N N 0 -2.28 4.379 0.847
26 C23 C C23 N N N 0 -3.543 4.66 -0.004
27 C24 C C24 N N N 0 -3.599 3.483 -0.999
28 N2 N N2 N N N 0 2.54 -0.956 -0.055
29 O3 O O3 N N N 0 -3.675 1.198 -0.168
30 H1 H H1 N N N 0 4.61 -0.672 -0.103
31 H2 H H2 N N N 0 -7.031 -2.067 0.046
32 H3 H H3 N N N 0 -5.716 -2.923 -0.795
33 H4 H H4 N N N 0 -5.711 -2.81 0.981
34 H5 H H5 N N N 0 -1.427 -3.504 0.119
35 H6 H H6 N N N 0 -3.877 -3.311 0.115
36 H7 H H7 N N N 0 3.014 1.675 0.976
37 H8 H H8 N N N 0 3.384 0.268 2.005
38 H11 H H11 N N N 0 4.874 3.511 1.337
39 H9 H H9 N N N 0 5.279 1.451 2.418
40 H10 H H10 N N N 0 5.805 0.66 0.922
41 H12 H H12 N N N 0 6.381 2.93 0.608
42 H18 H H18 N N N 0 1.526 -4.396 1.437
43 H13 H H13 N N N 0 1.521 -4.555 -1.109
44 H14 H H14 N N N 0 -0.166 -3.987 -1.117
45 H15 H H15 N N N 0 1.068 -3.123 -2.065
46 H16 H H16 N N N 0 1.077 -2.857 2.21
47 H17 H H17 N N N 0 -0.161 -3.832 1.381
48 H19 H H19 N N N 0 3.603 3.024 -0.593
49 H20 H H20 N N N 0 5.113 3.701 -1.229
50 H21 H H21 N N N 0 4.992 1.881 -2.578
51 H22 H H22 N N N 0 5.78 1.092 -1.187
52 H23 H H23 N N N 0 3.614 -0.004 -2.191
53 H24 H H24 N N N 0 2.754 1.304 -1.359
54 H25 H H25 N N N 0 -1.096 0.766 -0.143
55 H26 H H26 N N N 0 -1.971 2.049 -0.986
56 H27 H H27 N N N 0 -3.003 2.553 1.803
57 H28 H H28 N N N 0 -1.314 2.454 1.217
58 H29 H H29 N N N 0 -2.35 4.871 1.817
59 H31 H H31 N N N 0 -4.433 4.669 0.626
60 H30 H H30 N N N 0 -1.38 4.692 0.317
61 H34 H H34 N N N 0 -4.633 3.185 -1.169
62 H32 H H32 N N N 0 -3.442 5.606 -0.536
63 H33 H H33 N N N 0 -3.133 3.769 -1.942



J2E : Chemical Bonds

Total Number of Bonds: 66
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C12 C13 C C sing 1.5 N N
2 C12 C11 C C sing 1.54 N N
3 C13 C7 C C sing 1.54 N N
4 O2 C14 O C doub 1.21 N N
5 C11 C10 C C sing 1.54 N N
6 C17 C15 C C sing 1.53 N N
7 C7 N2 C N sing 1.47 N N
8 C7 C8 C C sing 1.46 N N
9 C14 N2 C N sing 1.35 N N
10 C14 C15 C C sing 1.52 N N
11 N2 N1 N N sing 1.39 N N
12 C15 C6 C C sing 1.51 N N
13 C15 C16 C C sing 1.53 N N
14 N1 C6 N C doub 1.29 N N
15 C22 C21 C C sing 1.55 N N
16 C22 C23 C C sing 1.55 N N
17 C10 C9 C C sing 1.5 N N
18 C9 C8 C C sing 1.54 N N
19 C6 C5 C C sing 1.47 N N
20 C21 C20 C C sing 1.54 N N
21 C20 C24 C C sing 1.54 N N
22 C20 O3 C O sing 1.43 N N
23 C23 C24 C C sing 1.54 N N
24 C18 C5 C C doub 1.4 N Y
25 C18 C19 C C sing 1.38 N Y
26 C5 C4 C C sing 1.4 N Y
27 O3 C19 O C sing 1.36 N N
28 C19 C2 C C doub 1.39 N Y
29 C4 C3 C C doub 1.38 N Y
30 C2 C3 C C sing 1.39 N Y
31 C2 O1 C O sing 1.36 N N
32 O1 C1 O C sing 1.43 N N
33 C7 H1 C H sing 1.09 N N
34 C1 H2 C H sing 1.09 N N
35 C1 H3 C H sing 1.09 N N
36 C1 H4 C H sing 1.09 N N
37 C4 H5 C H sing 1.08 N N
38 C3 H6 C H sing 1.08 N N
39 C13 H7 C H sing 1.09 N N
40 C13 H8 C H sing 1.09 N N
41 C12 H9 C H sing 1.09 N N
42 C12 H10 C H sing 1.09 N N
43 C11 H11 C H sing 1.09 N N
44 C11 H12 C H sing 1.09 N N
45 C16 H13 C H sing 1.09 N N
46 C16 H14 C H sing 1.09 N N
47 C16 H15 C H sing 1.09 N N
48 C17 H16 C H sing 1.09 N N
49 C17 H17 C H sing 1.09 N N
50 C17 H18 C H sing 1.09 N N
51 C10 H19 C H sing 1.09 N N
52 C10 H20 C H sing 1.09 N N
53 C9 H21 C H sing 1.09 N N
54 C9 H22 C H sing 1.09 N N
55 C8 H23 C H sing 1.09 N N
56 C8 H24 C H sing 1.09 N N
57 C18 H25 C H sing 1.08 N N
58 C20 H26 C H sing 1.09 N N
59 C21 H27 C H sing 1.09 N N
60 C21 H28 C H sing 1.09 N N
61 C22 H29 C H sing 1.09 N N
62 C22 H30 C H sing 1.09 N N
63 C23 H31 C H sing 1.09 N N
64 C23 H32 C H sing 1.09 N N
65 C24 H33 C H sing 1.09 N N
66 C24 H34 C H sing 1.09 N N



J2E : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
J2E 6qgp Open in New Window Bound ligand 1 1
J2E 7abe Open in New Window Bound ligand 4 1